ChemSpider 2D Image | 3-(Carbamoylamino)benzoic acid | C8H8N2O3

3-(Carbamoylamino)benzoic acid

  • Molecular FormulaC8H8N2O3
  • Average mass180.161 Da
  • Monoisotopic mass180.053497 Da
  • ChemSpider ID261230

More details:

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

20632-43-3 [RN]
3-(Carbamoylamino)benzoesäure [German] [ACD/IUPAC Name]
3-(Carbamoylamino)benzoic acid [ACD/IUPAC Name]
3-[(aminocarbonyl)amino]benzoic acid
Acide 3-(carbamoylamino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(aminocarbonyl)amino]- [ACD/Index Name]
MFCD02379821 [MDL number]
(3-carboxyphenyl)urea
[20632-43-3] [RN]
020632-43-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS169350 [DBID]
AIDS-169350 [DBID]
NSC165667 [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: 377.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 181.8±23.2 °C
    Index of Refraction: 1.683
    Molar Refractivity: 46.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.86
    ACD/LogD (pH 5.5): -0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.52
    ACD/LogD (pH 7.4): -2.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 77.3±3.0 dyne/cm
    Molar Volume: 122.2±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-006  (Modified Grain method)
    Subcooled liquid VP: 2.48E-005 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):  1.73e+004
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1680.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid
       Ureas(substituted)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.589E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -12.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8386
   Biowin2 (Non-Linear Model)     :   0.9465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8889  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5956  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5860
   Biowin6 (MITI Non-Linear Model):   0.5622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7199
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00331 Pa (2.48E-005 mm Hg)
  Log Koa (Koawin est  ): 13.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000907 
       Octanol/air (Koa) model:  5.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0317 
       Mackay model           :  0.0677 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1575 E-12 cm3/molecule-sec
      Half-Life =     0.813 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0497 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.94E+011  hours   (8.085E+009 days)
    Half-Life from Model Lake : 2.117E+012  hours   (8.82E+010 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       9.71e-008       19.5         1000       
   Water     37.1            360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr

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