ChemSpider 2D Image | Phenylacetic acid, (-)-menthyl ester | C18H26O2

Phenylacetic acid, (-)-menthyl ester

  • Molecular FormulaC18H26O2
  • Average mass274.398 Da
  • Monoisotopic mass274.193268 Da
  • ChemSpider ID92640

More details:






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

214-579-4 [EINECS]
247-498-8 [EINECS]
26171-78-8 [RN]
2-Isopropyl-5-methylcyclohexyl phenylacetate [ACD/IUPAC Name]
2-Isopropyl-5-methylcyclohexyl-phenylacetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]
Phénylacétate de 2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
Phenylacetic acid, (-)-menthyl ester
(-)-Menthyl phenylacetate
(1R-(1α,2β,5α))-p-Menthyl phenylacetate
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 358.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 164.1±6.8 °C
Index of Refraction: 1.511
Molar Refractivity: 82.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11769.64
ACD/KOC (pH 5.5): 28539.15
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11769.64
ACD/KOC (pH 7.4): 28539.15
Polar Surface Area: 26 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 36.4±5.0 dyne/cm
Molar Volume: 273.7±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00019 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):  0.1077
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.934E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -2.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9738
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6801  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2720
   Biowin6 (MITI Non-Linear Model):   0.1003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0191
 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):  0.0253 Pa (0.00019 mm Hg)
  Log Koa (Koawin est  ): 8.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  9.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00426 
       Mackay model           :  0.00938 
       Octanol/air (Koa) model:  0.00734 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8920 E-12 cm3/molecule-sec
      Half-Life =     0.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00682 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.494E+004
      Log Koc:  4.397 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.052E-002  L/mol-sec
  Kb Half-Life at pH 8:     158.775  days   
  Kb Half-Life at pH 7:       4.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.993 (BCF = 9833)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.83  hours
    Half-Life from Model Lake :      289.8  hours   (12.07 days)

 Removal In Wastewater Treatment:
    Total removal:              92.51  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.68  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       0.217           11.7         1000       
   Water     3.62            900          1000       
   Soil      36.1            1.8e+003     1000       
   Sediment  60              8.1e+003     0          
     Persistence Time: 2.4e+003 hr




                    

Click to predict properties on the Chemicalize site