ChemSpider 2D Image | (1R,2S,5R)-2-Isopropyl-5-methylcyclohexanecarbonitrile | C11H19N

(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanecarbonitrile

  • Molecular FormulaC11H19N
  • Average mass165.275 Da
  • Monoisotopic mass165.151749 Da
  • ChemSpider ID9404039

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,2S,5R)-2-Isopropyl-5-methylcyclohexancarbonitril [German] [ACD/IUPAC Name]
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanecarbonitrile [ACD/IUPAC Name]
(1R,2S,5R)-2-Isopropyl-5-méthylcyclohexanecarbonitrile [French] [ACD/IUPAC Name]
(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexanecarbonitrile
439924-29-5 [RN]
Cyclohexanecarbonitrile, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)- [ACD/Index Name]
(-)-(1R,2S,5R)-2-isopropyl-5-methylcyclohexane carbonitrile
(1r,2s,5r)-(-)-menthyl cyanide
(1R,2S,5R)-2-isopropyl-5-methylcyclohexane carbonitrile
[439924-29-5] [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 251.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 97.6±6.5 °C
Index of Refraction: 1.453
Molar Refractivity: 50.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 726.14
ACD/KOC (pH 5.5): 3886.16
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 726.14
ACD/KOC (pH 7.4): 3886.16
Polar Surface Area: 24 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 30.7±5.0 dyne/cm
Molar Volume: 187.9±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0302  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.49
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  159.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.755E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -2.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9759
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7515  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3392
   Biowin6 (MITI Non-Linear Model):   0.1503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1898
 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):  3.92 Pa (0.0294 mm Hg)
  Log Koa (Koawin est  ): 6.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E-007 
       Octanol/air (Koa) model:  2.57E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.76E-005 
       Mackay model           :  6.12E-005 
       Octanol/air (Koa) model:  2.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2299 E-12 cm3/molecule-sec
      Half-Life =     0.752 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  801.4
      Log Koc:  2.904 

 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 = 2.278 (BCF = 189.8)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.000173 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.663  hours
    Half-Life from Model Lake :      169.6  hours   (7.066 days)

 Removal In Wastewater Treatment:
    Total removal:              29.65  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    23.46  percent
    Total to Air:                5.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.96            18           1000       
   Water     19.1            360          1000       
   Soil      77.1            720          1000       
   Sediment  1.84            3.24e+003    0          
     Persistence Time: 443 hr

Click to predict properties on the Chemicalize site


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