ChemSpider 2D Image | 4-Acetylcyclohexanecarboxylic acid | C9H14O3

4-Acetylcyclohexanecarboxylic acid

  • Molecular FormulaC9H14O3
  • Average mass170.206 Da
  • Monoisotopic mass170.094299 Da
  • ChemSpider ID4407471

More details:

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

4-Acetylcyclohexancarbonsäure [German] [ACD/IUPAC Name]
4-Acetylcyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide 4-acétylcyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-acetyl- [ACD/Index Name]
407628-30-2 [RN]
CYCLOHEXANECARBOXYLIC ACID 4-ACETYL-
Cyclohexanecarboxylic acid, 4-acetyl- (9CI)
CYCLOHEXANECARBOXYLICACID, 4-ACETYL-
MFCD20659189
trans-4-Acetylcyclohexanecarboxylic acid [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 314.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.1±6.0 kJ/mol
Flash Point: 158.2±22.4 °C
Index of Refraction: 1.485
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.79
ACD/LogD (pH 7.4): -1.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 150.0±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000673  (Modified Grain method)
    Subcooled liquid VP: 0.00243 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):  1.396e+004
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0375e+005 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 :   6.70E-010  atm-m3/mole
   Group Method:   6.00E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -7.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7460
   Biowin2 (Non-Linear Model)     :   0.6861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1652  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9655  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6089
   Biowin6 (MITI Non-Linear Model):   0.5712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1502
 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):  0.324 Pa (0.00243 mm Hg)
  Log Koa (Koawin est  ): 8.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-006 
       Octanol/air (Koa) model:  0.000149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000334 
       Mackay model           :  0.00074 
       Octanol/air (Koa) model:  0.0117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8114 E-12 cm3/molecule-sec
      Half-Life =     0.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000537 (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: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  6E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.273E+007  hours   (5.304E+005 days)
    Half-Life from Model Lake : 1.389E+008  hours   (5.787E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00131         15.3         1000       
   Water     32.5            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 625 hr

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