ChemSpider 2D Image | MFCD01181323 | C19H19ClN2O3S

MFCD01181323

  • Molecular FormulaC19H19ClN2O3S
  • Average mass390.884 Da
  • Monoisotopic mass390.080475 Da
  • ChemSpider ID1289394

More details:

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

3-{[(2-Chlorobenzoyl)carbamothioyl]amino}benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[[(2-chlorobenzoyl)amino]thioxomethyl]amino]-, butyl ester [ACD/Index Name]
BUTYL 3-((((2-CHLOROBENZOYL)AMINO)CARBOTHIOYL)AMINO)BENZOATE
butyl 3-({[(2-chlorobenzoyl)amino]carbothioyl}amino)benzoate
Butyl 3-{[(2-chlorobenzoyl)carbamothioyl]amino}benzoate [ACD/IUPAC Name]
Butyl-3-{[(2-chlorbenzoyl)carbamothioyl]amino}benzoat [German] [ACD/IUPAC Name]
MFCD01181323
304887-30-7 [RN]
butyl 3-({[(2-chlorobenzoyl)amino]carbonothioyl}amino)benzoate
butyl 3-({[(2-chlorophenyl)carbonylamino]thioxomethyl}amino)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0032749.P001 [DBID]
CBMicro_032854 [DBID]
ZINC01808033 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 630.25
ACD/KOC (pH 5.5): 3507.78
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 487.72
ACD/KOC (pH 7.4): 2714.49
Polar Surface Area: 100 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 298.0±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-012  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.08163
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0044929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.661E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -10.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0819
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4589  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0273  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3668
   Biowin6 (MITI Non-Linear Model):   0.0765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6129
 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):  1.53E-007 Pa (1.15E-009 mm Hg)
  Log Koa (Koawin est  ): 16.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.6 
       Octanol/air (Koa) model:  2.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9586 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  772
      Log Koc:  2.888 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.511E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.924  years  
  Kb Half-Life at pH 7:      29.241  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.475 (BCF = 2986)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.855E+009  hours   (7.729E+007 days)
    Half-Life from Model Lake : 2.024E+010  hours   (8.432E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.00382         12.2         1000       
   Water     5.91            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  32.4            8.1e+003     0          
     Persistence Time: 2.64e+003 hr

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