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Search term: MF = 'C_{19}H_{34}N_{2}O_{2}'
ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-heptylsuccinamide | C19H34N2O2

N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-heptylsuccinamide

  • Molecular FormulaC19H34N2O2
  • Average mass322.486 Da
  • Monoisotopic mass322.262024 Da
  • ChemSpider ID2537898

More details:

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

Butanediamide, N1-[2-(1-cyclohexen-1-yl)ethyl]-N4-heptyl- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-heptylsuccinamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-heptylsuccinamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-N'-heptylsuccinamide [French] [ACD/IUPAC Name]
N-[2-(Cyclohex-1-en-1-yl)ethyl]-N'-heptylsuccinamide
755007-48-8 [RN]
N-(2-Cyclohex-1-enyl-ethyl)-N'-heptyl-succinamide
N-[2-(cyclohex-1-en-1-yl)ethyl]-N'-heptylbutanediamide
N'-[2-(cyclohexen-1-yl)ethyl]-N-heptylbutanediamide
N`-[2-(CYCLOHEX-1-EN-1-YL)ETHYL]-N-HEPTYLBUTANEDIAMIDE
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 550.9±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 178.3±28.3 °C
    Index of Refraction: 1.489
    Molar Refractivity: 94.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1109.95
    ACD/KOC (pH 5.5): 5265.34
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1109.95
    ACD/KOC (pH 7.4): 5265.35
    Polar Surface Area: 58 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 328.8±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-011  (Modified Grain method)
    Subcooled liquid VP: 6.61E-009 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):  1.648
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.259E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -7.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1227
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6764  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0624  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5856
   Biowin6 (MITI Non-Linear Model):   0.5687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9906
 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):  8.81E-007 Pa (6.61E-009 mm Hg)
  Log Koa (Koawin est  ): 12.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4 
       Octanol/air (Koa) model:  0.459 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.0251 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.018 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.227E+004
      Log Koc:  4.718 

 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 = 1.672 (BCF = 47)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.348E+006  hours   (1.395E+005 days)
    Half-Life from Model Lake : 3.653E+007  hours   (1.522E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.0187          0.487        1000       
   Water     15.5            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  8.81            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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