ChemSpider 2D Image | ?-cyclogeranic acid | C10H16O2

?-cyclogeranic acid

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID2282459

More details:

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

?-cyclogeranic acid
1-cyclohexene-1-carboxylic acid 2,6,6-trimethyl-
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl- [ACD/Index Name]
2,6,6-Trimethyl-1-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
2,6,6-Trimethyl-1-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
2,6,6-Trimethylcyclohex-1-ene-1-carboxylic acid
207-446-7 [EINECS]
471-90-9 [RN]
Acide 2,6,6-triméthyl-1-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
β-Cyclogeranic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LJ1U3W65NW [DBID]
UNII:LJ1U3W65NW [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 261.4±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±6.0 kJ/mol
    Flash Point: 125.2±16.2 °C
    Index of Refraction: 1.482
    Molar Refractivity: 47.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 31.06
    ACD/KOC (pH 5.5): 242.91
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.90
    Polar Surface Area: 37 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 33.3±3.0 dyne/cm
    Molar Volume: 166.4±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00235  (Modified Grain method)
    Subcooled liquid VP: 0.00664 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):  110
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  475.23 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 :   1.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.729E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -4.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5562
   Biowin2 (Non-Linear Model)     :   0.3869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9799  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8371  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5208
   Biowin6 (MITI Non-Linear Model):   0.4926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0899
 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):  0.885 Pa (0.00664 mm Hg)
  Log Koa (Koawin est  ): 7.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E-006 
       Octanol/air (Koa) model:  1.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000122 
       Mackay model           :  0.000271 
       Octanol/air (Koa) model:  0.00155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4655 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.953 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.02
      Log Koc:  1.463 

 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: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      500.9  hours   (20.87 days)
    Half-Life from Model Lake :       5574  hours   (232.2 days)

 Removal In Wastewater Treatment:
    Total removal:              18.19  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.89  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.152           1.5          1000       
   Water     24.3            360          1000       
   Soil      73.9            720          1000       
   Sediment  1.6             3.24e+003    0          
     Persistence Time: 467 hr

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