ChemSpider 2D Image | 1-Methyl (2S)-2-(cyclohexylmethyl)butanedioate | C12H20O4

1-Methyl (2S)-2-(cyclohexylmethyl)butanedioate

  • Molecular FormulaC12H20O4
  • Average mass228.285 Da
  • Monoisotopic mass228.136154 Da
  • ChemSpider ID17206866

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-(Cyclohexylmethyl)-4-methoxy-4-oxobutanoic acid [ACD/IUPAC Name]
(3S)-3-(Cyclohexylmethyl)-4-methoxy-4-oxobutansäure [German] [ACD/IUPAC Name]
(S)-2-(Cyclohexylmethyl)succinic acid-1-methyl ester
1-Methyl (2S)-2-(cyclohexylmethyl)butanedioate
220497-69-8 [RN]
Acide (3S)-3-(cyclohexylméthyl)-4-méthoxy-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, 2-(cyclohexylmethyl)-, 1-methyl ester, (2S)- [ACD/Index Name]
(3S)-4-cyclohexyl-3-(methoxycarbonyl)butanoic acid
(S)-2-(CYCLOHEXYL METHYL)SUCCINIC ACID-1- METHYL ESTER
(S)-2-(Cyclohexylmethyl)succinic acid 1-methyl ester
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 360.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.6±6.0 kJ/mol
Flash Point: 133.2±16.7 °C
Index of Refraction: 1.476
Molar Refractivity: 58.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 4.14
ACD/KOC (pH 5.5): 46.65
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 208.5±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000275 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):  118
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1810.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-009  atm-m3/mole
   Group Method:   3.88E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -6.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8857
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1995  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1329  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7175
   Biowin6 (MITI Non-Linear Model):   0.7938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4406
 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):  0.0367 Pa (0.000275 mm Hg)
  Log Koa (Koawin est  ): 9.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-005 
       Octanol/air (Koa) model:  0.00216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00295 
       Mackay model           :  0.0065 
       Octanol/air (Koa) model:  0.147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5974 E-12 cm3/molecule-sec
      Half-Life =     0.733 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.73
      Log Koc:  1.620 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.849E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.877  years  
  Kb Half-Life at pH 7:     118.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.28E+006  hours   (9.5E+004 days)
    Half-Life from Model Lake : 2.487E+007  hours   (1.036E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.00676         17.6         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.488           3.24e+003    0          
     Persistence Time: 779 hr

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