ChemSpider 2D Image | benzylurea | C8H10N2O

benzylurea

  • Molecular FormulaC8H10N2O
  • Average mass150.178 Da
  • Monoisotopic mass150.079315 Da
  • ChemSpider ID10396

More details:



Featured data source



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

(Phenylmethyl)urea
1-Benzylharnstoff [German] [ACD/IUPAC Name]
1-Benzylurea [ACD/IUPAC Name]
1-Benzylurée [French] [ACD/IUPAC Name]
208-689-1 [EINECS]
538-32-9 [RN]
benzylurea
Urea, N-(phenylmethyl)- [ACD/Index Name]
[538-32-9]
4-12-00-02253 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0K14I09J76 [DBID]
307300_ALDRICH [DBID]
AI3-61350 [DBID]
AIDS018808 [DBID]
AIDS-018808 [DBID]
BRN 2208083 [DBID]
e2 [DBID]
NSC 109103 [DBID]
NSC109103 [DBID]
SDCCGMLS-0091865.P001 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 282.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 124.9±22.6 °C
Index of Refraction: 1.565
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.93
ACD/KOC (pH 5.5): 75.22
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.93
ACD/KOC (pH 7.4): 75.22
Polar Surface Area: 55 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 131.9±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) =  0.62
    Log Kow (Exper. database match) =  0.73
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-005  (Modified Grain method)
    MP  (exp database):  148 deg C
    Subcooled liquid VP: 0.00147 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):  1.802e+004
       log Kow used: 0.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.7e+004 mg/L (45 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14750 mg/L
    Wat Sol (Exper. database match) =  17000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.091E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (exp database)
  Log Kaw used:  -8.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8041
   Biowin2 (Non-Linear Model)     :   0.9355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8893  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2507
   Biowin6 (MITI Non-Linear Model):   0.2085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5698
 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):  0.196 Pa (0.00147 mm Hg)
  Log Koa (Koawin est  ): 9.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-005 
       Octanol/air (Koa) model:  0.000499 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000553 
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.0384 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6745 E-12 cm3/molecule-sec
      Half-Life =     1.002 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  244.7
      Log Koc:  2.389 

 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: 0.73 (expkow database)

 Volatilization from Water:
    Henry LC:  6.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.109E+007  hours   (4.621E+005 days)
    Half-Life from Model Lake :  1.21E+008  hours   (5.041E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00148         24           1000       
   Water     36.4            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 596 hr




                    

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