ChemSpider 2D Image | 1-Benzyl-1-(2-cyanoethyl)-3-phenylurea | C17H17N3O

1-Benzyl-1-(2-cyanoethyl)-3-phenylurea

  • Molecular FormulaC17H17N3O
  • Average mass279.336 Da
  • Monoisotopic mass279.137177 Da
  • ChemSpider ID2090764

More details:

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

1-Benzyl-1-(2-cyanethyl)-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-Benzyl-1-(2-cyanoethyl)-3-phenylurea [ACD/IUPAC Name]
1-Benzyl-1-(2-cyanoéthyl)-3-phénylurée [French] [ACD/IUPAC Name]
N-benzyl-N-(2-cyanoethyl)-N'-phenylurea
Urea, N-(2-cyanoethyl)-N'-phenyl-N-(phenylmethyl)- [ACD/Index Name]
1-Benzyl-1-(2-cyano-ethyl)-3-phenyl-urea
309924-69-4 [RN]
AC1MDJXG
AC1Q5LLZ
AGN-PC-0KLJ7Q
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge4_001276 [DBID]
ZINC04325146 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 544.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.1±30.1 °C
    Index of Refraction: 1.625
    Molar Refractivity: 82.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 58.27
    ACD/KOC (pH 5.5): 638.76
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.27
    ACD/KOC (pH 7.4): 638.76
    Polar Surface Area: 56 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 233.4±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-009  (Modified Grain method)
    Subcooled liquid VP: 1.53E-007 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):  52.39
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.817E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -11.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1777
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3893  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0781
   Biowin6 (MITI Non-Linear Model):   0.0333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3628
 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):  2.04E-005 Pa (1.53E-007 mm Hg)
  Log Koa (Koawin est  ): 14.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.147 
       Octanol/air (Koa) model:  55.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.0102 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2667
      Log Koc:  3.426 

 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 = 1.305 (BCF = 20.21)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.265E+010  hours   (9.438E+008 days)
    Half-Life from Model Lake : 2.471E+011  hours   (1.03E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       2.98e-006       4.94         1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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