ChemSpider 2D Image | 1-Menthyl salicylate | C17H24O3

1-Menthyl salicylate

  • Molecular FormulaC17H24O3
  • Average mass276.371 Da
  • Monoisotopic mass276.172546 Da
  • ChemSpider ID6704

More details:

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

1-Menthyl salicylate
2-Isopropyl-5-methylcyclohexyl salicylate [ACD/IUPAC Name]
2-Isopropyl-5-methylcyclohexyl-2-hydroxybenzoat
2-Isopropyl-5-methylcyclohexylsalicylat [German] [ACD/IUPAC Name]
5-Methyl-2-(1-methylethyl)cyclohexyl 2-hydroxybenzoate
Benzoic acid, 2-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]
Benzoic acid, 2-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, (1α,2β,5α)-
Benzoic acid, 2-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, (1α,2β,5α)-
Salicylate de 2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
[89-46-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

84320_FLUKA [DBID]
NSC3725 [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: 362.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 140.4±13.2 °C
Index of Refraction: 1.533
Molar Refractivity: 78.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11793.94
ACD/KOC (pH 5.5): 28560.78
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 9842.32
ACD/KOC (pH 7.4): 23834.65
Polar Surface Area: 47 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 254.3±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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1427
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-005  atm-m3/mole
   Group Method:   1.58E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.338E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -2.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9060
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7850  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3778
   Biowin6 (MITI Non-Linear Model):   0.1470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0607
 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):  0.00175 Pa (1.31E-005 mm Hg)
  Log Koa (Koawin est  ): 9.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00172 
       Octanol/air (Koa) model:  0.000975 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0584 
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  0.0724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8892 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.283E+004
      Log Koc:  4.358 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.417E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.332  years  
  Kb Half-Life at pH 7:      23.323  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.395 (BCF = 2.484e+004)
       log Kow used: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.57  hours   (1.649 days)
    Half-Life from Model Lake :      571.1  hours   (23.79 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.208           5.25         1000       
   Water     4.81            360          1000       
   Soil      30.6            720          1000       
   Sediment  64.4            3.24e+003    0          
     Persistence Time: 1.14e+003 hr

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