ChemSpider 2D Image | 1-[2-(1-Cyclohexen-1-yl)ethyl]-3-phenylurea | C15H20N2O

1-[2-(1-Cyclohexen-1-yl)ethyl]-3-phenylurea

  • Molecular FormulaC15H20N2O
  • Average mass244.332 Da
  • Monoisotopic mass244.157562 Da
  • ChemSpider ID613419

More details:

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

1-[2-(1-Cyclohexen-1-yl)ethyl]-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-[2-(1-Cyclohexen-1-yl)ethyl]-3-phenylurea [ACD/IUPAC Name]
1-[2-(1-Cyclohexén-1-yl)éthyl]-3-phénylurée [French] [ACD/IUPAC Name]
1-[2-(cyclohex-1-en-1-yl)ethyl]-3-phenylurea
Urea, N-[2-(1-cyclohexen-1-yl)ethyl]-N'-phenyl- [ACD/Index Name]
[(2-cyclohex-1-enylethyl)amino]-N-benzamide
1-(2-Cyclohex-1-enyl-ethyl)-3-phenyl-urea
1-[2-(cyclohexen-1-yl)ethyl]-3-phenylurea
315671-50-2 [RN]
MFCD02026298
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00086997 [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: 369.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 131.5±23.3 °C
    Index of Refraction: 1.583
    Molar Refractivity: 74.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 596.08
    ACD/KOC (pH 5.5): 3374.16
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 596.07
    ACD/KOC (pH 7.4): 3374.07
    Polar Surface Area: 41 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 221.6±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  5.009
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.586 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 :   1.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.082E-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:  -7.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7593
   Biowin2 (Non-Linear Model)     :   0.7922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6812  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2103
   Biowin6 (MITI Non-Linear Model):   0.1097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0755
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 11.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.0893 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.877 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.5407 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.907 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3178
      Log Koc:  3.502 

 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 = 2.641 (BCF = 437.5)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.226E+005  hours   (2.594E+004 days)
    Half-Life from Model Lake : 6.792E+006  hours   (2.83E+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       0.00716         0.473        1000       
   Water     12.4            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  6.46            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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