ChemSpider 2D Image | 1-Methyl-3-cyclohexene-1-carboxamide | C8H13NO

1-Methyl-3-cyclohexene-1-carboxamide

  • Molecular FormulaC8H13NO
  • Average mass139.195 Da
  • Monoisotopic mass139.099716 Da
  • ChemSpider ID2314607

More details:






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

1-Methyl-3-cyclohexen-1-carboxamid [German] [ACD/IUPAC Name]
1-Methyl-3-cyclohexene-1-carboxamide [ACD/IUPAC Name]
1-Méthyl-3-cyclohexène-1-carboxamide [French] [ACD/IUPAC Name]
3-Cyclohexene-1-carboxamide, 1-methyl- [ACD/Index Name]
1-methyl-3-cyclohexene-1-carboxamide(wxc02405)
1-methylcyclohex-3-ene-1-carboxamide
1-Methylcyclohex-3-enecarboxamide
3-Cyclohexene-1-carboxamide, 1-methyl- (7CI,9CI)
3-CYCLOHEXENE-1-CARBOXAMIDE,1-METHYL-
4-09-00-00126 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3237663 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 276.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 121.1±21.8 °C
Index of Refraction: 1.497
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.56
ACD/KOC (pH 5.5): 118.89
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.56
ACD/KOC (pH 7.4): 118.89
Polar Surface Area: 43 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 136.6±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00104  (Modified Grain method)
    Subcooled liquid VP: 0.00381 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):  5981
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.185E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -6.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.8808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5642
   Biowin6 (MITI Non-Linear Model):   0.6406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6527
 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):  0.508 Pa (0.00381 mm Hg)
  Log Koa (Koawin est  ): 7.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-006 
       Octanol/air (Koa) model:  5.68E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000213 
       Mackay model           :  0.000472 
       Octanol/air (Koa) model:  0.000454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.2022 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.882 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192.8
      Log Koc:  2.285 

 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 = 0.336 (BCF = 2.17)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.915E+004  hours   (1214 days)
    Half-Life from Model Lake : 3.181E+005  hours   (1.325E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0596          1.01         1000       
   Water     42.1            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0988          8.1e+003     0          
     Persistence Time: 723 hr




                    

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