ChemSpider 2D Image | MFCD02674249 | C20H24N4O2

MFCD02674249

  • Molecular FormulaC20H24N4O2
  • Average mass352.430 Da
  • Monoisotopic mass352.189911 Da
  • ChemSpider ID2186685

More details:

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

1,1'-(1,2-Cyclohexandiyl)bis(3-phenylharnstoff) [German] [ACD/IUPAC Name]
1,1'-(1,2-Cyclohexanediyl)bis(3-phenylurea) [ACD/IUPAC Name]
1,1'-(1,2-Cyclohexanediyl)bis(3-phénylurée) [French] [ACD/IUPAC Name]
1-PHENYL-3-(2-(3-PHENYL-UREIDO)-CYCLOHEXYL)-UREA
MFCD02674249
Urea, N,N''-1,2-cyclohexanediylbis[N'-phenyl- [ACD/Index Name]
(phenylamino)-N-{2-[(phenylamino)carbonylamino]cyclohexyl}carboxamide
1,1'-cyclohexane-1,2-diylbis(3-phenylurea)
1-phenyl-3-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]urea
1-Phenyl-3-[2-(3-phenyl-ureido)-cyclohexyl]-urea
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 507.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 162.6±30.3 °C
    Index of Refraction: 1.622
    Molar Refractivity: 101.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 142.63
    ACD/KOC (pH 5.5): 1212.28
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 142.60
    ACD/KOC (pH 7.4): 1211.94
    Polar Surface Area: 82 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 56.2±5.0 dyne/cm
    Molar Volume: 287.7±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-012  (Modified Grain method)
    Subcooled liquid VP: 9.2E-010 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):  4.077
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62886 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 :   3.04E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.016E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -18.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8359
   Biowin2 (Non-Linear Model)     :   0.8323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1504
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0830
 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):  1.23E-007 Pa (9.2E-010 mm Hg)
  Log Koa (Koawin est  ): 22.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.5 
       Octanol/air (Koa) model:  1.01E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.0353 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1296
      Log Koc:  3.113 

 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 = 2.155 (BCF = 143)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.616E+017  hours   (1.507E+016 days)
    Half-Life from Model Lake : 3.944E+018  hours   (1.643E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       3.44e-011       2.19         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.35            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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