ChemSpider 2D Image | (1R,3R,4S)-p-menthane-3-carboxylic acid | C11H20O2

(1R,3R,4S)-p-menthane-3-carboxylic acid

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID76887

  • 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-methylcyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanecarboxylic acid [ACD/IUPAC Name]
(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexanecarboxylic acid
(1R,3R,4S)-p-menthane-3-carboxylic acid
Acide (1R,2S,5R)-2-isopropyl-5-méthylcyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)- [ACD/Index Name]
(-)-(1R,3R,4S )-4-Isopropyl-1-methylcyclohexane-3-carboxylic acid
(-)-(1R,3R,4S)-4-isopropyl-1-methylcyclohexane-3-carboxylic acid
(-)-(1R,3R,4S)-4-isopropyl-1-methylcyclohexane-3-carboxylicacid
(-)-menthylformic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

19IQ88IBRI [DBID]
CCRIS 4693 [DBID]
UNII:19IQ88IBRI [DBID]
UNII-19IQ88IBRI [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: 270.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.0±6.0 kJ/mol
Flash Point: 131.8±13.1 °C
Index of Refraction: 1.461
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 111.61
ACD/KOC (pH 5.5): 740.03
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 2.13
ACD/KOC (pH 7.4): 14.15
Polar Surface Area: 37 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 190.8±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00189  (Modified Grain method)
    Subcooled liquid VP: 0.00481 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):  41.04
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  421.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-006  atm-m3/mole
   Group Method:   2.03E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -3.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7325
   Biowin2 (Non-Linear Model)     :   0.7379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1565  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9674  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3921
   Biowin6 (MITI Non-Linear Model):   0.2010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3766
 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):  0.641 Pa (0.00481 mm Hg)
  Log Koa (Koawin est  ): 7.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.68E-006 
       Octanol/air (Koa) model:  2.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000169 
       Mackay model           :  0.000374 
       Octanol/air (Koa) model:  0.00195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3936 E-12 cm3/molecule-sec
      Half-Life =     0.652 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.3
      Log Koc:  2.073 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      392.9  hours   (16.37 days)
    Half-Life from Model Lake :       4400  hours   (183.3 days)

 Removal In Wastewater Treatment:
    Total removal:              34.89  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.46  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.22            15.7         1000       
   Water     23.1            360          1000       
   Soil      72              720          1000       
   Sediment  3.66            3.24e+003    0          
     Persistence Time: 490 hr

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