ChemSpider 2D Image | Methyl 4-{[(5-chloro-2-methoxybenzoyl)carbamothioyl]amino}benzoate | C17H15ClN2O4S

Methyl 4-{[(5-chloro-2-methoxybenzoyl)carbamothioyl]amino}benzoate

  • Molecular FormulaC17H15ClN2O4S
  • Average mass378.830 Da
  • Monoisotopic mass378.044098 Da
  • ChemSpider ID878879

More details:

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

4-{[(5-Chloro-2-méthoxybenzoyl)carbamothioyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[(5-chloro-2-methoxybenzoyl)amino]thioxomethyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-{[(5-chloro-2-methoxybenzoyl)carbamothioyl]amino}benzoate [ACD/IUPAC Name]
Methyl-4-{[(5-chlor-2-methoxybenzoyl)carbamothioyl]amino}benzoat [German] [ACD/IUPAC Name]
364337-88-2 [RN]
4-[3-(5-Chloro-2-methoxy-benzoyl)-thioureido]-benzoic acid methyl ester
AB00120532-01
AC1LKHEI
AGN-PC-0JZG5J
AKOS002342635
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-648/40682399 [DBID]
ZINC00680929 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.653
    Molar Refractivity: 99.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 231.59
    ACD/KOC (pH 5.5): 1713.84
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 194.04
    ACD/KOC (pH 7.4): 1435.97
    Polar Surface Area: 109 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 272.5±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-011  (Modified Grain method)
    Subcooled liquid VP: 2.23E-009 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):  1.497
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.329E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -12.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1112
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1291  (months      )
   Biowin4 (Primary Survey Model) :   3.8528  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4419
   Biowin6 (MITI Non-Linear Model):   0.0989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1792
 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):  2.97E-007 Pa (2.23E-009 mm Hg)
  Log Koa (Koawin est  ): 16.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.1 
       Octanol/air (Koa) model:  4.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9757 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.58
      Log Koc:  1.942 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.558E-004  L/mol-sec
  Kb Half-Life at pH 8:      33.488  years  
  Kb Half-Life at pH 7:     334.882  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.403 (BCF = 252.9)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.212E+010  hours   (3.005E+009 days)
    Half-Life from Model Lake : 7.868E+011  hours   (3.278E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       4.51e-005       9.88         1000       
   Water     8.45            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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