ChemSpider 2D Image | Menthyl PCA | C15H25NO3

Menthyl PCA

  • Molecular FormulaC15H25NO3
  • Average mass267.364 Da
  • Monoisotopic mass267.183441 Da
  • ChemSpider ID103591

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (2S)-5-oxo-2-pyrrolidinecarboxylate
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl 5-oxo-L-prolinate [ACD/IUPAC Name]
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl-5-oxo-L-prolinat [German] [ACD/IUPAC Name]
(1R,2S,5R)-5-Methyl-2-isopropylcyclohexyl 5-oxo-L-prolinate
264-935-8 [EINECS]
5-Oxo-L-prolinate de (1R,2S,5R)-2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
64519-44-4 [RN]
L-(-)-menthyl pyrrolidone carboxylate
L-Proline, 5-oxo-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]
Menthyl PCA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C7ZIB25BE7 [DBID]
UNII:C7ZIB25BE7 [DBID]
UNII-C7ZIB25BE7 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 409.1±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 201.2±26.8 °C
    Index of Refraction: 1.497
    Molar Refractivity: 72.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 93.77
    ACD/KOC (pH 5.5): 897.86
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 93.77
    ACD/KOC (pH 7.4): 897.86
    Polar Surface Area: 55 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 38.3±5.0 dyne/cm
    Molar Volume: 249.4±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-007  (Modified Grain method)
    Subcooled liquid VP: 7.31E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.07
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  766.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -6.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0046
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8964  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4860
   Biowin6 (MITI Non-Linear Model):   0.2248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4068
 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):  0.000975 Pa (7.31E-006 mm Hg)
  Log Koa (Koawin est  ): 10.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00308 
       Octanol/air (Koa) model:  0.00711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.1 
       Mackay model           :  0.198 
       Octanol/air (Koa) model:  0.363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2283 E-12 cm3/molecule-sec
      Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1407
      Log Koc:  3.148 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.356E-004  L/mol-sec
  Kb Half-Life at pH 8:      50.419  years  
  Kb Half-Life at pH 7:     504.187  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.121 (BCF = 132)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.48E+005  hours   (1.033E+004 days)
    Half-Life from Model Lake : 2.706E+006  hours   (1.127E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0291          8.78         1000       
   Water     11.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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