ChemSpider 2D Image | MFCD01472404 | C15H20N2O2

MFCD01472404

  • Molecular FormulaC15H20N2O2
  • Average mass260.332 Da
  • Monoisotopic mass260.152466 Da
  • ChemSpider ID737454

More details:

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

1-(4-Acetylphenyl)-3-cyclohexylharnstoff [German] [ACD/IUPAC Name]
1-(4-Acetylphenyl)-3-cyclohexylurea [ACD/IUPAC Name]
1-(4-Acétylphényl)-3-cyclohexylurée [French] [ACD/IUPAC Name]
MFCD01472404
N-(4-acetylphenyl)-N'-cyclohexylurea
Urea, N-(4-acetylphenyl)-N'-cyclohexyl- [ACD/Index Name]
3-(4-acetylphenyl)-1-cyclohexylurea
501004-02-0 [RN]
AC1LHUH6
AC1Q1JST
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41925208 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 407.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 148.3±26.7 °C
    Index of Refraction: 1.560
    Molar Refractivity: 73.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 81.83
    ACD/KOC (pH 5.5): 814.49
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 81.83
    ACD/KOC (pH 7.4): 814.48
    Polar Surface Area: 58 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 46.8±5.0 dyne/cm
    Molar Volume: 228.6±5.0 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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-007  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  44.62
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  351.82 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 :   1.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -10.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6304
   Biowin2 (Non-Linear Model)     :   0.2421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6014  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1997
   Biowin6 (MITI Non-Linear Model):   0.0689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5777
 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):  0.000477 Pa (3.58E-006 mm Hg)
  Log Koa (Koawin est  ): 13.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00628 
       Octanol/air (Koa) model:  5.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.185 
       Mackay model           :  0.335 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0875 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.26 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.31
      Log Koc:  1.719 

 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 = 0.864 (BCF = 7.318)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.47E+008  hours   (2.696E+007 days)
    Half-Life from Model Lake : 7.059E+009  hours   (2.941E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       1.42e-005       4.34         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.371           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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