ChemSpider 2D Image | S-(4-Chlorophenyl) 3,4-dimethoxybenzenecarbothioate | C15H13ClO3S

S-(4-Chlorophenyl) 3,4-dimethoxybenzenecarbothioate

  • Molecular FormulaC15H13ClO3S
  • Average mass308.780 Da
  • Monoisotopic mass308.027405 Da
  • ChemSpider ID774581

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3,4-Diméthoxybenzènecarbothioate de S-(4-chlorophényle) [French] [ACD/IUPAC Name]
3,4-dimethoxybenzenecarbothioic acid S-(4-chlorophenyl) ester
Benzenecarbothioic acid, 3,4-dimethoxy-, S-(4-chlorophenyl) ester [ACD/Index Name]
S-(4-Chlorophenyl) 3,4-dimethoxybenzenecarbothioate [ACD/IUPAC Name]
S-(4-Chlorphenyl)-3,4-dimethoxybenzolcarbothioat [German] [ACD/IUPAC Name]
[(4-chlorophenyl)sulfanyl](3,4-dimethoxyphenyl)methanone
3,4-dimethoxyphenyl 4-chlorophenylthio ketone
3,4-dimethoxythiobenzoic acid S-(4-chlorophenyl) ester
431067-65-1 [RN]
S-(4-chlorophenyl) 3,4-dimethoxybenzothioate

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000574317 [DBID]
SMR000195908 [DBID]
ZINC00459091 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 431.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.0±28.7 °C
Index of Refraction: 1.619
Molar Refractivity: 81.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 642.51
ACD/KOC (pH 5.5): 3560.25
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 642.51
ACD/KOC (pH 7.4): 3560.25
Polar Surface Area: 61 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 233.1±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-007  (Modified Grain method)
    Subcooled liquid VP: 6.58E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.728
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33862 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.182E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -6.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6819
   Biowin2 (Non-Linear Model)     :   0.7512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1940  (months      )
   Biowin4 (Primary Survey Model) :   3.3911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2485
   Biowin6 (MITI Non-Linear Model):   0.0438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0373
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000877 Pa (6.58E-006 mm Hg)
  Log Koa (Koawin est  ): 11.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00342 
       Octanol/air (Koa) model:  0.0264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.11 
       Mackay model           :  0.215 
       Octanol/air (Koa) model:  0.679 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3559 E-12 cm3/molecule-sec
      Half-Life =     0.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1820
      Log Koc:  3.260 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.726 (BCF = 532.7)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.608E+005  hours   (6698 days)
    Half-Life from Model Lake : 1.754E+006  hours   (7.308E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0287          12.6         1000       
   Water     8.21            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.22            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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