ChemSpider 2D Image | Succinic acid menthol monoester | C14H24O4

Succinic acid menthol monoester

  • Molecular FormulaC14H24O4
  • Average mass256.338 Da
  • Monoisotopic mass256.167450 Da
  • ChemSpider ID9394115

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3205235 [Beilstein]
4-{[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl]oxy}-4-oxobutanoic acid
4-{[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
4-{[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl]oxy}-4-oxobutyric acid [ACD/IUPAC Name]
426-890-4 [EINECS]
77341-67-4 [RN]
Acide 4-{[(1R,2S,5R)-2-isopropyl-5-méthylcyclohexyl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl] ester [ACD/Index Name]
L6TJ AY1&1 BOV2VQ D1 &&(1R,2S,5R)- Form [WLN]
Mono[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]butanoate
More...

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

85MHF9Y3DI [DBID]
MFCD00002788 [DBID]
UNII:85MHF9Y3DI [DBID]
UNII-85MHF9Y3DI [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: 374.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±6.0 kJ/mol
    Flash Point: 132.3±16.7 °C
    Index of Refraction: 1.478
    Molar Refractivity: 68.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 32.17
    ACD/KOC (pH 5.5): 200.84
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.20
    Polar Surface Area: 64 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 38.5±5.0 dyne/cm
    Molar Volume: 241.1±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000111 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):  16.03
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-009  atm-m3/mole
   Group Method:   1.14E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.967E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -6.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8724
   Biowin2 (Non-Linear Model)     :   0.9836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1375  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0924  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6203
   Biowin6 (MITI Non-Linear Model):   0.4613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6004
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 10.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  0.0083 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.399 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1061 E-12 cm3/molecule-sec
      Half-Life =     0.532 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.7
      Log Koc:  2.028 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.201E-002  L/mol-sec
  Kb Half-Life at pH 8:       0.998  years  
  Kb Half-Life at pH 7:       9.977  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.223E+005  hours   (3.426E+004 days)
    Half-Life from Model Lake : 8.971E+006  hours   (3.738E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.0192          12.8         1000       
   Water     15.6            360          1000       
   Soil      81.7            720          1000       
   Sediment  2.64            3.24e+003    0          
     Persistence Time: 792 hr

    Click to predict properties on the Chemicalize site


    Advertisement