ChemSpider 2D Image | p-Menthane | C10H20

p-Menthane

  • Molecular FormulaC10H20
  • Average mass140.266 Da
  • Monoisotopic mass140.156494 Da
  • ChemSpider ID7179

More details:






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

p-Menthane
1329-99-3 [RN]
1-Isopropyl-4-methylcyclohexan [German] [ACD/IUPAC Name]
1-iso-Propyl-4-methylcyclohexane
1-Isopropyl-4-methylcyclohexane [ACD/IUPAC Name]
1-Isopropyl-4-méthylcyclohexane [French] [ACD/IUPAC Name]
1-Isopropyl-cis-4-methylcyclohexane
1-Methyl-4-(1-methylethyl)cyclohexane
1-methyl-4-(propan-2-yl)cyclohexane
1-Methyl-cis-4-isopropylcyclohexane
More...

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

AI3-24486 [DBID]
CCRIS 4664 [DBID]
CHEBI:25826 [DBID]
HSDB 5328 [DBID]
NSC 73978 [DBID]
NSC 73979 [DBID]
NSC73978 [DBID]
NSC73979 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 168.2±7.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.8±0.8 kJ/mol
Flash Point: 44.7±11.7 °C
Index of Refraction: 1.431
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4352.68
ACD/KOC (pH 5.5): 14002.82
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4352.68
ACD/KOC (pH 7.4): 14002.82
Polar Surface Area: 0 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 178.6±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) =  4.92
    Log Kow (Exper. database match) =  5.56
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  154.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -89.9 deg C
    BP  (exp database):  172 deg C
    VP  (exp database):  2.69E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4331
       log Kow used: 5.56 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.28 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0524 mg/L
    Wat Sol (Exper. database match) =  0.28
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-001  atm-m3/mole
   Group Method:   1.34E+000  atm-m3/mole
   Exper Database: 1.76E+00  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.139E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (exp database)
  Log Kaw used:  1.857  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6808
   Biowin2 (Non-Linear Model)     :   0.7344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8892  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3492
   Biowin6 (MITI Non-Linear Model):   0.2936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0304
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8996
     BioHC Half-Life (days)     :   7.9362

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  359 Pa (2.69 mm Hg)
  Log Koa (Koawin est  ): 3.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E-009 
       Octanol/air (Koa) model:  1.24E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.02E-007 
       Mackay model           :  6.69E-007 
       Octanol/air (Koa) model:  9.91E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0853 E-12 cm3/molecule-sec
      Half-Life =     0.709 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.86E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 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 = 3.581 (BCF = 3812)
       log Kow used: 5.56 (expkow database)

 Volatilization from Water:
    Henry LC:  1.76 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.209  hours
    Half-Life from Model Lake :      112.5  hours   (4.687 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.86  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    56.41  percent
    Total to Air:               43.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.42            17           1000       
   Water     14.9            360          1000       
   Soil      29              720          1000       
   Sediment  52.7            3.24e+003    0          
     Persistence Time: 389 hr




                    

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