ChemSpider 2D Image | 1-Cyclohexyl-3-(3-phenylpropyl)urea | C16H24N2O

1-Cyclohexyl-3-(3-phenylpropyl)urea

  • Molecular FormulaC16H24N2O
  • Average mass260.375 Da
  • Monoisotopic mass260.188873 Da
  • ChemSpider ID4205

More details:

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

1-Cyclohexyl-3-(3-phenylpropyl)harnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-(3-phenylpropyl)urea [ACD/IUPAC Name]
1-Cyclohexyl-3-(3-phénylpropyl)urée [French] [ACD/IUPAC Name]
n-cyclohexyl-n'-(propyl)phenyl urea
Urea, N-cyclohexyl-N'-(3-phenylpropyl)- [ACD/Index Name]
(cyclohexylamino)-N-(3-phenylpropyl)carboxamide
1-Cyclohexyl-3-(3-phenyl-propyl)-urea
CpU
MFCD03374626
N-cyclohexyl-N'-(3-phenylpropyl)urea

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

AK-968/40390130 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 463.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 170.3±20.5 °C
Index of Refraction: 1.544
Molar Refractivity: 78.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 301.86
ACD/KOC (pH 5.5): 2073.25
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 301.86
ACD/KOC (pH 7.4): 2073.24
Polar Surface Area: 41 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 248.4±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-007  (Modified Grain method)
    Subcooled liquid VP: 6.67E-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):  4.102
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.948 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 :   4.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.773E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -7.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8063
   Biowin2 (Non-Linear Model)     :   0.8439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1328
   Biowin6 (MITI Non-Linear Model):   0.0689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0533
 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):  0.000889 Pa (6.67E-006 mm Hg)
  Log Koa (Koawin est  ): 12.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00337 
       Octanol/air (Koa) model:  0.288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.213 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2159 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5285
      Log Koc:  3.723 

 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 = 2.639 (BCF = 435.3)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.076E+006  hours   (8.652E+004 days)
    Half-Life from Model Lake : 2.265E+007  hours   (9.438E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.00361         7.73         1000       
   Water     10.4            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  5.43            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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