ChemSpider 2D Image | (-)-Menthyl Chloride | C10H19Cl

(-)-Menthyl Chloride

  • Molecular FormulaC10H19Cl
  • Average mass174.711 Da
  • Monoisotopic mass174.117523 Da
  • ChemSpider ID77532

More details:

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

(-)-Menthyl Chloride
16052-42-9 [RN]
240-200-7 [EINECS]
249-326-7 [EINECS]
2-Chlor-1-isopropyl-4-methylcyclohexan [German] [ACD/IUPAC Name]
2-Chloro-1-isopropyl-4-methylcyclohexane [ACD/IUPAC Name]
2-Chloro-1-isopropyl-4-méthylcyclohexane [French] [ACD/IUPAC Name]
2-Chloro-4-methyl-1-(1-methylethyl)cyclohexane
Cyclohexane, 2-chloro-4-methyl-1-(1-methylethyl)- [ACD/Index Name]
(-)-Menthylchloride
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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: 216.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 78.9±0.0 °C
Index of Refraction: 1.452
Molar Refractivity: 51.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4207.97
ACD/KOC (pH 5.5): 13668.00
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4207.97
ACD/KOC (pH 7.4): 13668.00
Polar Surface Area: 0 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 27.1±5.0 dyne/cm
Molar Volume: 189.2±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.494  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.576
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-002  atm-m3/mole
   Group Method:   3.30E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.409E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  0.277  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5530
   Biowin2 (Non-Linear Model)     :   0.2100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6399  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4951  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2405
   Biowin6 (MITI Non-Linear Model):   0.0533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1752
 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):  60.1 Pa (0.451 mm Hg)
  Log Koa (Koawin est  ): 4.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E-008 
       Octanol/air (Koa) model:  1.63E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.8E-006 
       Mackay model           :  3.99E-006 
       Octanol/air (Koa) model:  1.31E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2347 E-12 cm3/molecule-sec
      Half-Life =     0.952 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.425 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2188
      Log Koc:  3.340 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.542E-016  L/mol-sec
  Kb Half-Life at pH 8: 1.425E+014  years  
  Kb Half-Life at pH 7: 1.425E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.227 (BCF = 1687)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.0463 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.366  hours
    Half-Life from Model Lake :      125.7  hours   (5.239 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.72  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    54.99  percent
    Total to Air:               41.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.61            22.9         1000       
   Water     8.23            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  23.3            8.1e+003     0          
     Persistence Time: 929 hr

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