ChemSpider 2D Image | N-benzoyl-N'-phenylurea | C14H12N2O2

N-benzoyl-N'-phenylurea

  • Molecular FormulaC14H12N2O2
  • Average mass240.257 Da
  • Monoisotopic mass240.089874 Da
  • ChemSpider ID67144

More details:






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

Benzamide, N-[(phenylamino)carbonyl]- [ACD/Index Name]
MFCD02571814 [MDL number]
N-(Phenylcarbamoyl)benzamid [German] [ACD/IUPAC Name]
N-(Phenylcarbamoyl)benzamide [ACD/IUPAC Name]
N-(Phénylcarbamoyl)benzamide [French] [ACD/IUPAC Name]
N-benzoyl-N'-phenylurea
1821-33-6 [RN]
1-Benzoyl-3-phenylurea
3-benzoyl-1-phenylurea
AC1L2M6F
More...

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

AE-641/00170001 [DBID]
AIDS134191 [DBID]
AIDS-134191 [DBID]
NSC 131929 [DBID]
NSC131929 [DBID]
NSC631659 [DBID]
ZINC01391253 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.40
ACD/KOC (pH 5.5): 1229.08
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.04
ACD/KOC (pH 7.4): 1225.97
Polar Surface Area: 58 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 190.7±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) =  2.55
    Log Kow (Exper. database match) =  3.39
       Exper. Ref:  Sotomatsu,T et al. (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-010  (Modified Grain method)
    Subcooled liquid VP: 6.07E-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):  34.08
       log Kow used: 3.39 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.781E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (exp database)
  Log Kaw used:  -9.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8893
   Biowin2 (Non-Linear Model)     :   0.9607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7122  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0795
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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):  8.09E-006 Pa (6.07E-008 mm Hg)
  Log Koa (Koawin est  ): 12.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.371 
       Octanol/air (Koa) model:  1.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.4354 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239.3
      Log Koc:  2.379 

 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 = 1.910 (BCF = 81.34)
       log Kow used: 3.39 (expkow database)

 Volatilization from Water:
    Henry LC:  1.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.691E+007  hours   (3.205E+006 days)
    Half-Life from Model Lake :  8.39E+008  hours   (3.496E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.00182         5.65         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.662           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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