ChemSpider 2D Image | MFCD00021312 | C13H22N2O

MFCD00021312

  • Molecular FormulaC13H22N2O
  • Average mass222.327 Da
  • Monoisotopic mass222.173218 Da
  • ChemSpider ID746058

More details:

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

1,1-Diallyl-3-cyclohexylharnstoff [German] [ACD/IUPAC Name]
1,1-Diallyl-3-cyclohexylurea [ACD/IUPAC Name]
1,1-Diallyl-3-cyclohexylurée [French] [ACD/IUPAC Name]
76958-91-3 [RN]
MFCD00021312
N,N-diallyl-N'-cyclohexylurea|3-CYCLOHEXYL-1,1-DIALLYLUREA
Urea, N'-cyclohexyl-N,N-di-2-propen-1-yl- [ACD/Index Name]
(diprop-2-enylamino)-N-cyclohexylcarboxamide
1,1-Diallyl-3-cyclohexyl-urea
1-cyclohexyl-3,3-bis(prop-2-en-1-yl)urea
More...

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

AN-329/42607704 [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: 383.5±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 185.7±22.3 °C
    Index of Refraction: 1.505
    Molar Refractivity: 67.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 141.70
    ACD/KOC (pH 5.5): 1206.57
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 141.70
    ACD/KOC (pH 7.4): 1206.57
    Polar Surface Area: 32 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 36.3±5.0 dyne/cm
    Molar Volume: 227.0±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00012 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):  31.16
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.41 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 :   1.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.418E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -6.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6417
   Biowin2 (Non-Linear Model)     :   0.4630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7078  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2977
   Biowin6 (MITI Non-Linear Model):   0.1407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1137
 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):  0.016 Pa (0.00012 mm Hg)
  Log Koa (Koawin est  ): 9.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000188 
       Octanol/air (Koa) model:  0.00176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00673 
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  0.124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.3577 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.578 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  581.6
      Log Koc:  2.765 

 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 = 2.033 (BCF = 107.8)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.215E+004  hours   (3006 days)
    Half-Life from Model Lake : 7.872E+005  hours   (3.28E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.0488          2.47         1000       
   Water     14.5            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  1.18            8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement