ChemSpider 2D Image | 3-Acetyl-2,2-dimethylcyclobutanecarboxylic acid | C9H14O3

3-Acetyl-2,2-dimethylcyclobutanecarboxylic acid

  • Molecular FormulaC9H14O3
  • Average mass170.206 Da
  • Monoisotopic mass170.094299 Da
  • ChemSpider ID4425313

More details:






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

3-Acetyl-2,2-dimethylcyclobutancarbonsäure [German] [ACD/IUPAC Name]
3-Acetyl-2,2-dimethylcyclobutanecarboxylic acid [ACD/IUPAC Name]
Acide 3-acétyl-2,2-diméthylcyclobutanecarboxylique [French] [ACD/IUPAC Name]
Cyclobutanecarboxylic acid, 3-acetyl-2,2-dimethyl- [ACD/Index Name]
288848-24-8 [RN]
3-acetyl-2,2-dimethylcyclobutane-1-carboxylic acid
473-68-7 [RN]
Cyclobutanecarboxylic acid, 3-acetyl-2,2-dimethyl-, (1R,3S)- [ACD/Index Name]
Cyclobutanecarboxylic acid, 3-acetyl-2,2-dimethyl-, (1S,3R)- [ACD/Index Name]
MFCD00558962

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 283.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.4±6.0 kJ/mol
Flash Point: 139.2±21.9 °C
Index of Refraction: 1.475
Molar Refractivity: 43.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.29
ACD/LogD (pH 7.4): -1.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 152.9±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00175  (Modified Grain method)
    Subcooled liquid VP: 0.00547 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):  1.737e+004
       log Kow used: 1.10 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.4e+004 mg/L (18 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61462 mg/L
    Wat Sol (Exper. database match) =  14000.00
       Exper. Ref:  BEILSTEIN

 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:   7.22E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.256E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -7.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5621
   Biowin2 (Non-Linear Model)     :   0.2806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9530  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8121  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6181
   Biowin6 (MITI Non-Linear Model):   0.5037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0169
 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):  0.729 Pa (0.00547 mm Hg)
  Log Koa (Koawin est  ): 8.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E-006 
       Octanol/air (Koa) model:  0.000113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000149 
       Mackay model           :  0.000329 
       Octanol/air (Koa) model:  0.00894 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4438 E-12 cm3/molecule-sec
      Half-Life =     3.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000239 (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: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.058E+007  hours   (4.408E+005 days)
    Half-Life from Model Lake : 1.154E+008  hours   (4.809E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0016          74.5         1000       
   Water     33.7            360          1000       
   Soil      66.2            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 616 hr




                    

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