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[ CAS No. 143-74-8 ] {[proInfo.proName]}

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Chemical Structure| 143-74-8
Chemical Structure| 143-74-8
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Heshani Manaweera Wickramage ; Pan Lu ; Peter G. Oduor , et al. DOI:

Abstract: The transportation of hazardous materials (HAZMATs) poses an inherent threat to human health and the environment. To comprehensively grasp the environmental impacts of HAZMAT accidents, it is vital to estimate their potential spread. Although numerous studies have addressed associated risks, there is a need to distinguish the spread area of key HAZMATs. We conducted diffusion tests on an unmodified alpha-cellulose filter paper for four HAZMAT compounds: methanol, ethanol, hydrochloric acid, and sodium hydroxide, at set temperatures. We employed an analytical solution based on an amplitude diffusing mass model to compute the diffusion coefficients for each analyte with respect to temperature. Fick's second law was applied using the derived diffusion coefficient values to determine the maximum spread. A finite element model with a Crank?Nicolson formulation was used to assess the consistency between analytical and numerical models for each analyte. Two-way analysis of variance (ANOVA) and the Kolmogorov?Smirnov (K-S) tests were utilized to validate the model. We can adduce that even HAZMATs with similar functional groups may have different exposure pathway risks with temperature as a key factor. Key parameters, such as spread area, diffusion time, porosity, temperature, and retention factors, may be important spill-site characterization parameters.

Keywords: circular chromatography ; HAZMAT ; spread area ; two-way ANOVA ; Monte Carlo simulation ; K-S test ; diffusion time ; diffusion coefficient ; Fick's second law ; Crank?Nicolson formulation

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Product Details of [ 143-74-8 ]

CAS No. :143-74-8 MDL No. :MFCD00003552
Formula : C19H14O5S Boiling Point : -
Linear Structure Formula :- InChI Key :BELBBZDIHDAJOR-UHFFFAOYSA-N
M.W : 354.38 Pubchem ID :4766
Synonyms :
Phenolsulfonephthalein
Chemical Name :3,3-Bis(4-hydroxyphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide

Calculated chemistry of [ 143-74-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.05
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 91.57
TPSA : 92.21 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 4.08
Log Po/w (MLOGP) : 2.73
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.93

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.34
Solubility : 0.0162 mg/ml ; 0.0000457 mol/l
Class : Moderately soluble
Log S (Ali) : -4.62
Solubility : 0.00847 mg/ml ; 0.0000239 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.17
Solubility : 0.000242 mg/ml ; 0.000000684 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.83

Safety of [ 143-74-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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