ChemSpider 2D Image | N-Allyl-N'-[4-(2-methyl-2-butanyl)cyclohexyl]ethanediamide | C16H28N2O2

N-Allyl-N'-[4-(2-methyl-2-butanyl)cyclohexyl]ethanediamide

  • Molecular FormulaC16H28N2O2
  • Average mass280.406 Da
  • Monoisotopic mass280.215088 Da
  • ChemSpider ID1624587

More details:

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

Ethanediamide, N1-[4-(1,1-dimethylpropyl)cyclohexyl]-N2-2-propen-1-yl- [ACD/Index Name]
N-Allyl-N'-[4-(2-methyl-2-butanyl)cyclohexyl]ethandiamid [German] [ACD/IUPAC Name]
N-Allyl-N'-[4-(2-methyl-2-butanyl)cyclohexyl]ethanediamide [ACD/IUPAC Name]
N-Allyl-N'-[4-(2-méthyl-2-butanyl)cyclohexyl]éthanediamide [French] [ACD/IUPAC Name]
N-Allyl-N'-[4-(2-methylbutan-2-yl)cyclohexyl]ethanediamide
591211-87-9 [RN]
N-[4-(2-methylbutan-2-yl)cyclohexyl]-N'-(prop-2-en-1-yl)ethanediamide
N'-[4-(2-methylbutan-2-yl)cyclohexyl]-N-prop-2-enyloxamide
N`-[4-(2-METHYLBUTAN-2-YL)CYCLOHEXYL]-N-(PROP-2-EN-1-YL)ETHANEDIAMIDE
N1-allyl-N2-(4-tert-pentylcyclohexyl)ethanediamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02812287 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.493
    Molar Refractivity: 81.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 133.23
    ACD/KOC (pH 5.5): 1154.50
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 133.22
    ACD/KOC (pH 7.4): 1154.47
    Polar Surface Area: 58 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 36.9±5.0 dyne/cm
    Molar Volume: 279.8±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-007 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):  7.891
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4406.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.094E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -7.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8504
   Biowin2 (Non-Linear Model)     :   0.9362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4212
   Biowin6 (MITI Non-Linear Model):   0.1533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4424
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 11.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.0589 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  0.825 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.0759 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.003 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  189
      Log Koc:  2.277 

 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 = 2.280 (BCF = 190.6)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.297E+006  hours   (5.404E+004 days)
    Half-Life from Model Lake : 1.415E+007  hours   (5.895E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.0333          3.41         1000       
   Water     12.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  2.18            8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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