ChemSpider 2D Image | Monomethyl trans-1,4-cyclohexanedicarboxylate | C9H14O4

Monomethyl trans-1,4-cyclohexanedicarboxylate

  • Molecular FormulaC9H14O4
  • Average mass186.205 Da
  • Monoisotopic mass186.089203 Da
  • ChemSpider ID10466851

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,4-Cyclohexanedicarboxylic acid, monomethyl ester, trans- [ACD/Index Name]
15177-67-0 [RN]
Acide trans-4-(méthoxycarbonyl)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
L6TJ AVQ DVO1 &&Trans Form [WLN]
Monomethyl trans-1,4-cyclohexanedicarboxylate
trans-1,4-Cyclohexanedicarboxylic acid monomethyl ester
trans-4-(Methoxycarbonyl)cyclohexancarbonsäure [German] [ACD/IUPAC Name]
trans-4-(Methoxycarbonyl)cyclohexanecarboxylic acid [ACD/IUPAC Name]
(1r,4r)-4-(methoxycarbonyl)cyclohexane-1-carboxylic acid
(1r,4r)-4-(methoxycarbonyl)cyclohexanecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 303.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±6.0 kJ/mol
    Flash Point: 118.3±19.4 °C
    Index of Refraction: 1.484
    Molar Refractivity: 44.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.96
    ACD/LogD (pH 5.5): 0.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 16.98
    ACD/LogD (pH 7.4): -1.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 156.3±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000541  (Modified Grain method)
    Subcooled liquid VP: 0.00192 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):  3533
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-009  atm-m3/mole
   Group Method:   1.77E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.752E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -7.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9058
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2925  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1936  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7873
   Biowin6 (MITI Non-Linear Model):   0.8081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7140
 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):  0.256 Pa (0.00192 mm Hg)
  Log Koa (Koawin est  ): 8.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  0.000167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000423 
       Mackay model           :  0.000937 
       Octanol/air (Koa) model:  0.0132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5009 E-12 cm3/molecule-sec
      Half-Life =     1.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00068 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.212E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.813  years  
  Kb Half-Life at pH 7:      18.126  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.514E+006  hours   (1.881E+005 days)
    Half-Life from Model Lake : 4.924E+007  hours   (2.052E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.00557         27           1000       
   Water     24.2            208          1000       
   Soil      75.8            416          1000       
   Sediment  0.0657          1.87e+003    0          
     Persistence Time: 433 hr

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