ChemSpider 2D Image | cis-5,6-Dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate | C10H13O4

cis-5,6-Dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate

  • Molecular FormulaC10H13O4
  • Average mass197.208 Da
  • Monoisotopic mass197.081924 Da
  • ChemSpider ID7822061

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5S,6R)-5,6-Dihydroxy-4-isopropyl-1,3-cyclohexadien-1-carboxylat [German] [ACD/IUPAC Name]
(5S,6R)-5,6-Dihydroxy-4-isopropyl-1,3-cyclohexadiene-1-carboxylate [ACD/IUPAC Name]
(5S,6R)-5,6-Dihydroxy-4-isopropyl-1,3-cyclohexadiène-1-carboxylate [French] [ACD/IUPAC Name]
1,3-Cyclohexadiene-1-carboxylic acid, 5,6-dihydroxy-4-(1-methylethyl)-, ion(1-), (5S,6R)- [ACD/Index Name]
cis-5,6-Dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate
(2R,3S)-2,3-dihydroxy-2,3-dihydro-p-cumate
205652-50-2 [RN]
cis-2,3-Dihydroxy-2,3-dihydro-p-cumate
rel-(5R,6S)-5,6-dihydroxy-4-(propan-2-yl)cyclohexa-1,3-diene-1-carboxylate

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

c0379 [DBID]
ZINC04097200 [DBID]
  • Miscellaneous

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

Density:
Boiling Point: 391.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 74.1±6.0 kJ/mol
Flash Point: 204.5±24.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.89
ACD/LogD (pH 7.4): -2.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.04E-008  (Modified Grain method)
    Subcooled liquid VP: 9.25E-007 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):  2.119e+004
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3649e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.896E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -10.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0433
   Biowin2 (Non-Linear Model)     :   0.9558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4457  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2062  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6133
   Biowin6 (MITI Non-Linear Model):   0.4215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8952
 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):  0.000123 Pa (9.25E-007 mm Hg)
  Log Koa (Koawin est  ): 11.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0243 
       Octanol/air (Koa) model:  0.0284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.468 
       Mackay model           :  0.661 
       Octanol/air (Koa) model:  0.695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7780 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.564 (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]:
    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: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.646E+008  hours   (2.352E+007 days)
    Half-Life from Model Lake : 6.159E+009  hours   (2.566E+008 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       0.0001          0.117        1000       
   Water     32              208          1000       
   Soil      67.9            416          1000       
   Sediment  0.0588          1.87e+003    0          
     Persistence Time: 396 hr

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