ChemSpider 2D Image | 1-[1-(1H-Benzimidazol-2-yl)ethyl]-3-phenylurea | C16H16N4O

1-[1-(1H-Benzimidazol-2-yl)ethyl]-3-phenylurea

  • Molecular FormulaC16H16N4O
  • Average mass280.324 Da
  • Monoisotopic mass280.132416 Da
  • ChemSpider ID2721257

More details:






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

1-[1-(1H-Benzimidazol-2-yl)ethyl]-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-[1-(1H-Benzimidazol-2-yl)ethyl]-3-phenylurea [ACD/IUPAC Name]
1-[1-(1H-Benzimidazol-2-yl)éthyl]-3-phénylurée [French] [ACD/IUPAC Name]
Urea, N-[1-(1H-benzimidazol-2-yl)ethyl]-N'-phenyl- [ACD/Index Name]
797764-42-2 [RN]
C16H16N4O

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

Density: 1.3±0.1 g/cm3
Boiling Point: 505.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.7±27.9 °C
Index of Refraction: 1.706
Molar Refractivity: 83.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 39.77
ACD/KOC (pH 5.5): 427.02
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.12
ACD/KOC (pH 7.4): 667.05
Polar Surface Area: 70 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 63.7±3.0 dyne/cm
Molar Volume: 215.0±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-011  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  108.2
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.739E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -12.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7422
   Biowin2 (Non-Linear Model)     :   0.6957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6017  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0572
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1489
 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):  3.15E-007 Pa (2.36E-009 mm Hg)
  Log Koa (Koawin est  ): 15.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53 
       Octanol/air (Koa) model:  647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.1880 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1859
      Log Koc:  3.269 

 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 = 1.255 (BCF = 18)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.044E+011  hours   (1.268E+010 days)
    Half-Life from Model Lake : 3.321E+012  hours   (1.384E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       1.53e-005       1.87         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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