ChemSpider 2D Image | N-Carbamoyl-3-[(chloroacetyl)amino]benzamide | C10H10ClN3O3

N-Carbamoyl-3-[(chloroacetyl)amino]benzamide

  • Molecular FormulaC10H10ClN3O3
  • Average mass255.658 Da
  • Monoisotopic mass255.041061 Da
  • ChemSpider ID353282

More details:

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

Benzamide, N-(aminocarbonyl)-3-[(2-chloroacetyl)amino]- [ACD/Index Name]
N-Carbamoyl-3-[(2-chloroacétyl)amino]benzamide [French] [ACD/IUPAC Name]
N-Carbamoyl-3-[(chloracetyl)amino]benzamid [German] [ACD/IUPAC Name]
N-Carbamoyl-3-[(chloroacetyl)amino]benzamide [ACD/IUPAC Name]
209345-07-3 [RN]
2-CHLORO-N-(3-UREIDOCARBONYL-PHENYL)-ACETAMIDE
3-Chloroacetamido-benzoylurea
Urea,[[3-(chloroacetylamino)phenyl]carbonyl]-

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

NCI60_038404 [DBID]
NSC708439 [DBID]

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: 1.634
Molar Refractivity: 62.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.12
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 48.08
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.57
ACD/KOC (pH 7.4): 47.94
Polar Surface Area: 101 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 64.8±3.0 dyne/cm
Molar Volume: 175.0±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-012  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  7011
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.351E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -15.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7246
   Biowin2 (Non-Linear Model)     :   0.5540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1616
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1022
 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):  1.33E-007 Pa (1E-009 mm Hg)
  Log Koa (Koawin est  ): 16.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.5 
       Octanol/air (Koa) model:  2.65E+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 =   7.4998 E-12 cm3/molecule-sec
      Half-Life =     1.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.114 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    :  15.12
      Log Koc:  1.180 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+014  hours   (4.525E+012 days)
    Half-Life from Model Lake : 1.185E+015  hours   (4.936E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.65e-007       34.2         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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