ChemSpider 2D Image | MFCD02668855 | C17H20N2O

MFCD02668855

  • Molecular FormulaC17H20N2O
  • Average mass268.353 Da
  • Monoisotopic mass268.157562 Da
  • ChemSpider ID2205025

More details:

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

1-(4-sec-Butylphenyl)-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-(4-sec-Butylphenyl)-3-phenylurea [ACD/IUPAC Name]
1-(4-sec-Butyl-phenyl)-3-phenyl-urea
1-(4-sec-Butylphényl)-3-phénylurée [French] [ACD/IUPAC Name]
MFCD02668855
Urea, N-[4-(1-methylpropyl)phenyl]-N'-phenyl- [ACD/Index Name]
{[4-(methylpropyl)phenyl]amino}-N-benzamide
1-(4-butan-2-ylphenyl)-3-phenylurea
1-[4-(butan-2-yl)phenyl]-3-phenylurea
3-[4-(butan-2-yl)phenyl]-1-phenylurea
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 321.5±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.3±3.0 kJ/mol
    Flash Point: 94.5±22.2 °C
    Index of Refraction: 1.628
    Molar Refractivity: 83.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 1348.51
    ACD/KOC (pH 5.5): 6052.70
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1348.50
    ACD/KOC (pH 7.4): 6052.65
    Polar Surface Area: 41 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 236.4±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
    Subcooled liquid VP: 3.04E-006 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):  1.184
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030134 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 :   2.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.877E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -7.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8025
   Biowin2 (Non-Linear Model)     :   0.8284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5533  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0282
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0191
 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):  0.000405 Pa (3.04E-006 mm Hg)
  Log Koa (Koawin est  ): 12.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0074 
       Octanol/air (Koa) model:  1.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.211 
       Mackay model           :  0.372 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.8609 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.187E+004
      Log Koc:  4.074 

 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 = 3.085 (BCF = 1216)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.342E+006  hours   (1.392E+005 days)
    Half-Life from Model Lake : 3.646E+007  hours   (1.519E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.00231         2.62         1000       
   Water     8.61            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  16.6            8.1e+003     0          
     Persistence Time: 2.15e+003 hr

    Click to predict properties on the Chemicalize site


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