ChemSpider 2D Image | 2-[(Ethylcarbamoyl)amino]-2-oxoethyl 2,5-dichlorobenzoate | C12H12Cl2N2O4

2-[(Ethylcarbamoyl)amino]-2-oxoethyl 2,5-dichlorobenzoate

  • Molecular FormulaC12H12Cl2N2O4
  • Average mass319.141 Da
  • Monoisotopic mass318.017426 Da
  • ChemSpider ID1856916

More details:

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

2,5-Dichlorobenzoate de 2-[(éthylcarbamoyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
2-[(Ethylcarbamoyl)amino]-2-oxoethyl 2,5-dichlorobenzoate [ACD/IUPAC Name]
2-[(Ethylcarbamoyl)amino]-2-oxoethyl-2,5-dichlorbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2,5-dichloro-, 2-[[(ethylamino)carbonyl]amino]-2-oxoethyl ester [ACD/Index Name]

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

ZINC03370738 [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: 1.556
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 96.29
ACD/KOC (pH 5.5): 915.05
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.10
ACD/KOC (pH 7.4): 903.67
Polar Surface Area: 85 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 229.1±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):  512.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-008 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):  6.109
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.043E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -10.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4049
   Biowin2 (Non-Linear Model)     :   0.1862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2209  (months      )
   Biowin4 (Primary Survey Model) :   3.2856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2427
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1105
 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):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 14.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  57.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2469 E-12 cm3/molecule-sec
      Half-Life =     1.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  297.6
      Log Koc:  2.474 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.554E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.444  days   
  Kb Half-Life at pH 7:     144.438  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.177 (BCF = 150.2)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.816E+009  hours   (7.566E+007 days)
    Half-Life from Model Lake : 1.981E+010  hours   (8.254E+008 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       0.00026         35.4         1000       
   Water     8.83            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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