ChemSpider 2D Image | MFCD01351642 | C15H22N2O

MFCD01351642

  • Molecular FormulaC15H22N2O
  • Average mass246.348 Da
  • Monoisotopic mass246.173218 Da
  • ChemSpider ID2204240

More details:






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

1-Cyclohexyl-3-(1-phenylethyl)harnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-(1-phenylethyl)urea [ACD/IUPAC Name]
1-Cyclohexyl-3-(1-phényléthyl)urée [French] [ACD/IUPAC Name]
MFCD01351642
N-cyclohexyl-N'-(1-phenylethyl)urea
Urea, N-cyclohexyl-N'-(1-phenylethyl)- [ACD/Index Name]
1-Cyclohexyl-3-(1-phenyl-ethyl)-urea
1-Cyclohexyl-3-[(1S)-1-phenylethyl]urea [ACD/IUPAC Name]
3-CYCLOHEXYL-1-(1-PHENYLETHYL)UREA
86918-13-0 [RN]
More...

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

AK-968/40307206 [DBID]
MLS000626934 [DBID]
SMR000272070 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 440.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 166.1±20.5 °C
Index of Refraction: 1.547
Molar Refractivity: 73.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 235.19
ACD/KOC (pH 5.5): 1734.07
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 235.19
ACD/KOC (pH 7.4): 1734.06
Polar Surface Area: 41 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 232.7±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-006  (Modified Grain method)
    Subcooled liquid VP: 1.88E-005 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):  14.9
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.38 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 :   3.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.981E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -7.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7584
   Biowin2 (Non-Linear Model)     :   0.7874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6768  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1221
   Biowin6 (MITI Non-Linear Model):   0.0660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0300
 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):  0.00251 Pa (1.88E-005 mm Hg)
  Log Koa (Koawin est  ): 11.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0414 
       Mackay model           :  0.0874 
       Octanol/air (Koa) model:  0.892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8461 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0644 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2569
      Log Koc:  3.410 

 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 = 2.204 (BCF = 160)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.679E+006  hours   (1.116E+005 days)
    Half-Life from Model Lake : 2.923E+007  hours   (1.218E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.00261         7.58         1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.55            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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