ChemSpider 2D Image | Gabapentin related compound E | C9H14O4

Gabapentin related compound E

  • Molecular FormulaC9H14O4
  • Average mass186.205 Da
  • Monoisotopic mass186.089203 Da
  • ChemSpider ID228197

More details:

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

1-(Carboxymethyl)cyclohexancarbonsäure [German] [ACD/IUPAC Name]
1-(Carboxymethyl)cyclohexanecarboxylic acid [ACD/IUPAC Name]
1-Carboxycyclohexaneacetic acid
67950-95-2 [RN]
Acide 1-(carboxyméthyl)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
CARBOXYMETHYL-CYCLOHEXANECARBOXYLIC ACID
Cyclohexaneacetic acid, 1-carboxy- [ACD/Index Name]
Gabapentin related compound E
MFCD04037521 [MDL number]
1-(carboxymethyl)-1-cyclohexanecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2265744 [DBID]
BJ25YSI2X8 [DBID]
AP-836/41220427 [DBID]
NCGC00013952 [DBID]
NCI60_042017 [DBID]
NCIStruc1_000126 [DBID]
NCIStruc2_000294 [DBID]
NSC90823 [DBID]
NSC-90823 [DBID]
UNII:BJ25YSI2X8 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 390.3±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±6.0 kJ/mol
    Flash Point: 204.0±16.9 °C
    Index of Refraction: 1.509
    Molar Refractivity: 44.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): -0.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.19
    ACD/LogD (pH 7.4): -3.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 149.3±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000151 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):  6973
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12910 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.306E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -9.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6203
   Biowin2 (Non-Linear Model)     :   0.4819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3048  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1968  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7362
   Biowin6 (MITI Non-Linear Model):   0.8070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3013
 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):  0.0201 Pa (0.000151 mm Hg)
  Log Koa (Koawin est  ): 10.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000149 
       Octanol/air (Koa) model:  0.0185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00535 
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.596 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9669 E-12 cm3/molecule-sec
      Half-Life =     1.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.314 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.4
      Log Koc:  2.098 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.128E+007  hours   (3.386E+006 days)
    Half-Life from Model Lake : 8.866E+008  hours   (3.694E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000323        28.6         1000       
   Water     27.3            208          1000       
   Soil      72.7            416          1000       
   Sediment  0.0598          1.87e+003    0          
     Persistence Time: 418 hr

    Click to predict properties on the Chemicalize site


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