ChemSpider 2D Image | 2-({[(2E)-3-(4-Chlorophenyl)-2-propenoyl]carbamothioyl}amino)benzoic acid | C17H13ClN2O3S

2-({[(2E)-3-(4-Chlorophenyl)-2-propenoyl]carbamothioyl}amino)benzoic acid

  • Molecular FormulaC17H13ClN2O3S
  • Average mass360.815 Da
  • Monoisotopic mass360.033539 Da
  • ChemSpider ID1438780

  • Double-bond stereo - Double-bond stereo

More details:

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

2-({[(2E)-3-(4-Chlorophenyl)-2-propenoyl]carbamothioyl}amino)benzoic acid [ACD/IUPAC Name]
2-({[(2E)-3-(4-Chlorphenyl)-2-propenoyl]carbamothioyl}amino)benzoesäure [German] [ACD/IUPAC Name]
Acide 2-({[(2E)-3-(4-chlorophényl)-2-propenoyl]carbamothioyl}amino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[[(2E)-3-(4-chlorophenyl)-1-oxo-2-propen-1-yl]amino]thioxomethyl]amino]- [ACD/Index Name]
2-({[(2E)-3-(4-CHLOROPHENYL)PROP-2-ENAMIDO]METHANETHIOYL}AMINO)BENZOIC ACID
2-({[(2E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl}amino)benzoic acid
2-[[(E)-3-(4-chlorophenyl)acryloyl]thiocarbamoylamino]benzoic acid
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
2-[[[[3-(4-CHLOROPHENYL)-1-OXO-2-PROPENYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
2-{3-[3-(4-Chloro-phenyl)-acryloyl]-thioureido}-benzoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.734
    Molar Refractivity: 98.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 8.99
    ACD/KOC (pH 5.5): 50.59
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.12
    Polar Surface Area: 111 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 73.9±3.0 dyne/cm
    Molar Volume: 246.2±3.0 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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.43E-013  (Modified Grain method)
    Subcooled liquid VP: 2.6E-010 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):  3.434
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24287 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.304E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -14.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9905
   Biowin2 (Non-Linear Model)     :   0.9753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1747  (months      )
   Biowin4 (Primary Survey Model) :   3.5804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3532
   Biowin6 (MITI Non-Linear Model):   0.0534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3469
 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):  3.47E-008 Pa (2.6E-010 mm Hg)
  Log Koa (Koawin est  ): 18.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.5 
       Octanol/air (Koa) model:  3.32E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8446 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  45.5046 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.996 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.821 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187.6
      Log Koc:  2.273 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.119E+013  hours   (4.662E+011 days)
    Half-Life from Model Lake : 1.221E+014  hours   (5.086E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       2.71e-006       4.88         1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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