ChemSpider 2D Image | MFCD07371416 | C8H10O4

MFCD07371416

  • Molecular FormulaC8H10O4
  • Average mass170.163 Da
  • Monoisotopic mass170.057907 Da
  • ChemSpider ID5405955

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(±)-trans-4-Cyclohexene-1,2-dicarboxylic acid
(1R,2R)-4-Cyclohexen-1,2-dicarbonsäure [German] [ACD/IUPAC Name]
(1R,2R)-4-Cyclohexene-1,2-dicarboxylic acid [ACD/IUPAC Name]
(1R,2R)-cyclohex-4-ene-1,2-dicarboxylic acid
15573-40-7 [RN]
4-Cyclohexene-1,2-dicarboxylic acid, (1R,2R)- [ACD/Index Name]
Acide (1R,2R)-4-cyclohexène-1,2-dicarboxylique [French] [ACD/IUPAC Name]
MFCD07371416
trans-1,2,3,6-Tetrahydrophthalic acid
trans-4-cyclohexene-1,2-dicarboxylic acid
More...

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

3201285 [DBID]
6F3AF44G56 [DBID]
UNII:6F3AF44G56 [DBID]
AIDS166913 [DBID]
AIDS-166913 [DBID]
UNII-6F3AF44G56 [DBID]
UNII-VHJ20M7WJ5 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 395.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±6.0 kJ/mol
    Flash Point: 207.1±24.4 °C
    Index of Refraction: 1.548
    Molar Refractivity: 39.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.50
    ACD/LogD (pH 5.5): -1.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.99
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 124.2±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000227 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):  3.587e+004
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24686 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 :   6.51E-012  atm-m3/mole
   Group Method:   1.17E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -9.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8119
   Biowin2 (Non-Linear Model)     :   0.8674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5523  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3734  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6449
   Biowin6 (MITI Non-Linear Model):   0.5383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9015
 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):  0.0303 Pa (0.000227 mm Hg)
  Log Koa (Koawin est  ): 10.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-005 
       Octanol/air (Koa) model:  0.00507 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00357 
       Mackay model           :  0.00787 
       Octanol/air (Koa) model:  0.289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1402 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.001 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00572 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.06
      Log Koc:  1.864 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.528E+009  hours   (2.72E+008 days)
    Half-Life from Model Lake : 7.121E+010  hours   (2.967E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.05e-006       1.02         1000       
   Water     32.4            208          1000       
   Soil      67.5            416          1000       
   Sediment  0.0589          1.87e+003    0          
     Persistence Time: 396 hr

    Click to predict properties on the Chemicalize site


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