ChemSpider 2D Image | 1-Cyano-3,5-dimethylcyclohex-3-ene | C9H13N

1-Cyano-3,5-dimethylcyclohex-3-ene

  • Molecular FormulaC9H13N
  • Average mass135.206 Da
  • Monoisotopic mass135.104797 Da
  • ChemSpider ID96033

More details:

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

1-Cyano-3,5-dimethylcyclohex-3-ene
266-497-3 [EINECS]
3,5-Dimethyl-3-cyclohexen-1-carbonitril [German] [ACD/IUPAC Name]
3,5-Dimethyl-3-cyclohexene-1-carbonitrile
3,5-Diméthyl-3-cyclohexène-1-carbonitrile [French] [ACD/IUPAC Name]
3,5-Dimethylcyclohex-3-ene-1-carbonitrile [ACD/IUPAC Name]
3-Cyclohexene-1-carbonitrile, 3,5-dimethyl- [ACD/Index Name]
66848-40-6 [RN]
L6UTJ A1 C1 ECN [WLN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 223.3±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 76.2±17.1 °C
Index of Refraction: 1.473
Molar Refractivity: 41.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 143.59
ACD/KOC (pH 5.5): 1218.06
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 143.59
ACD/KOC (pH 7.4): 1218.06
Polar Surface Area: 24 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 32.2±5.0 dyne/cm
Molar Volume: 146.9±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0829  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  167.2
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1247.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.821E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -2.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9902
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8180  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4529
   Biowin6 (MITI Non-Linear Model):   0.2969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4423
 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):  10.4 Pa (0.078 mm Hg)
  Log Koa (Koawin est  ): 5.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-007 
       Octanol/air (Koa) model:  4.37E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-005 
       Mackay model           :  2.31E-005 
       Octanol/air (Koa) model:  3.49E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.7090 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.384 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): 1.67E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  257.4
      Log Koc:  2.411 

 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 = 1.513 (BCF = 32.58)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.000102 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.861  hours
    Half-Life from Model Lake :      183.3  hours   (7.636 days)

 Removal In Wastewater Treatment:
    Total removal:               9.40  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.47  percent
    Total to Air:                4.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0764          0.52         1000       
   Water     22.8            360          1000       
   Soil      76.8            720          1000       
   Sediment  0.301           3.24e+003    0          
     Persistence Time: 411 hr

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