ChemSpider 2D Image | (-)-Menthyl Chloroformate | C11H19ClO2

(-)-Menthyl Chloroformate

  • Molecular FormulaC11H19ClO2
  • Average mass218.720 Da
  • Monoisotopic mass218.107361 Da
  • ChemSpider ID5377951

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(-)-Menthyl Chloroformate
(1R)-(-)-Menthyl chloroformate
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl carbonochloridate [ACD/IUPAC Name]
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexylcarbonochloridat [German] [ACD/IUPAC Name]
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl carbonochloridate
Carbonochloridate de (1R,2S,5R)-2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
Carbonochloridic acid, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]
MFCD00009694 [MDL number]
(−)-(1R)-Menthyl chloroformate
(-)-(1R)-Menthyl Chloroformate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

245305_ALDRICH [DBID]
ZINC02504716 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 233.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 70.0±0.0 °C
Index of Refraction: 1.462
Molar Refractivity: 57.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1694.93
ACD/KOC (pH 5.5): 7128.94
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1694.93
ACD/KOC (pH 7.4): 7128.94
Polar Surface Area: 26 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 32.0±5.0 dyne/cm
Molar Volume: 209.1±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0384  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.998
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.16 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -0.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6434
   Biowin2 (Non-Linear Model)     :   0.4757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1085
   Biowin6 (MITI Non-Linear Model):   0.0291
 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):  4.95 Pa (0.0371 mm Hg)
  Log Koa (Koawin est  ): 4.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-007 
       Octanol/air (Koa) model:  6.38E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.19E-005 
       Mackay model           :  4.85E-005 
       Octanol/air (Koa) model:  5.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3683 E-12 cm3/molecule-sec
      Half-Life =     0.582 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.52E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  760.7
      Log Koc:  2.881 

 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 = 2.495 (BCF = 312.7)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.0133 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.574  hours
    Half-Life from Model Lake :      141.2  hours   (5.883 days)

 Removal In Wastewater Treatment:
    Total removal:              87.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    24.72  percent
    Total to Air:               62.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.12            14           1000       
   Water     14.4            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  4.83            8.1e+003     0          
     Persistence Time: 547 hr

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