ChemSpider 2D Image | (4-Methylcyclohexylidene)acetic acid | C9H14O2

(4-Methylcyclohexylidene)acetic acid

  • Molecular FormulaC9H14O2
  • Average mass154.206 Da
  • Monoisotopic mass154.099380 Da
  • ChemSpider ID3380885

  • Double-bond stereo - Double-bond stereo

More details:

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

(4-Methylcyclohexyliden)essigsäure [German] [ACD/IUPAC Name]
(4-Methylcyclohexylidene)acetic acid [ACD/IUPAC Name]
Acetic acid, 2-(4-methylcyclohexylidene)- [ACD/Index Name]
Acide (4-méthylcyclohexylidène)acétique [French] [ACD/IUPAC Name]
MFCD00029539 [MDL number]
[77842-31-0] [RN]
1-(3-methoxy-2-pyridyl)piperidin-4-amine
2-(4-methyl cyclohexylidene)acetic acid
2-(4-METHYL-1-CYCLOHEXYLIDENE)ACETIC ACID
2-(4-methylcyclohexylidene)acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 284.6±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 57.6±6.0 kJ/mol
    Flash Point: 190.8±9.6 °C
    Index of Refraction: 1.562
    Molar Refractivity: 44.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 1.47
    ACD/BCF (pH 5.5): 3.83
    ACD/KOC (pH 5.5): 39.46
    ACD/LogD (pH 7.4): -0.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 37 Å2
    Polarizability: 17.8±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 138.3±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00384  (Modified Grain method)
    Subcooled liquid VP: 0.00854 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):  347.5
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  999.15 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 :   9.71E-007  atm-m3/mole
   Group Method:   1.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.242E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -4.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7468
   Biowin2 (Non-Linear Model)     :   0.8118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2230  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0108  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5325
   Biowin6 (MITI Non-Linear Model):   0.5182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4292
 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):  1.14 Pa (0.00854 mm Hg)
  Log Koa (Koawin est  ): 7.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-006 
       Octanol/air (Koa) model:  9.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.52E-005 
       Mackay model           :  0.000211 
       Octanol/air (Koa) model:  0.000748 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1610 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.278 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.41
      Log Koc:  1.627 

 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: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5427  hours   (226.1 days)
    Half-Life from Model Lake : 5.931E+004  hours   (2471 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.217           2.37         1000       
   Water     24.4            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.573           3.24e+003    0          
     Persistence Time: 479 hr

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