ChemSpider 2D Image | Cyclobutylacetic acid | C6H10O2

Cyclobutylacetic acid

  • Molecular FormulaC6H10O2
  • Average mass114.142 Da
  • Monoisotopic mass114.068077 Da
  • ChemSpider ID1247378

More details:

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

6540-33-6 [RN]
Acide cyclobutylacétique [French] [ACD/IUPAC Name]
Cyclobutaneacetic acid [ACD/Index Name]
Cyclobutylacetic acid [ACD/IUPAC Name]
Cyclobutyl-acetic acid
Cyclobutylessigsäure [German] [ACD/IUPAC Name]
(s)-2-amino-2-(pyridin-3-yl)ethan-1-ol
[6540-33-6] [RN]
1123-00-8 [RN]
2-cyclobutylacetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06411067 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 210.7±8.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 49.3±6.0 kJ/mol
    Flash Point: 103.9±9.8 °C
    Index of Refraction: 1.481
    Molar Refractivity: 29.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.11
    ACD/KOC (pH 5.5): 23.21
    ACD/LogD (pH 7.4): -1.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 37 Å2
    Polarizability: 11.6±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 103.2±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.168  (Modified Grain method)
    Subcooled liquid VP: 0.175 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):  6676
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26879 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 :   7.50E-007  atm-m3/mole
   Group Method:   1.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.780E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -4.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7659
   Biowin2 (Non-Linear Model)     :   0.8840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3115  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0686  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6748
   Biowin6 (MITI Non-Linear Model):   0.7981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7283
 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):  23.3 Pa (0.175 mm Hg)
  Log Koa (Koawin est  ): 6.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  5.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-006 
       Mackay model           :  1.03E-005 
       Octanol/air (Koa) model:  4.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5794 E-12 cm3/molecule-sec
      Half-Life =     2.988 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.46E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.697
      Log Koc:  0.886 

 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: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3862  hours   (160.9 days)
    Half-Life from Model Lake : 4.223E+004  hours   (1759 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       2.72            71.7         1000       
   Water     27.4            208          1000       
   Soil      69.8            416          1000       
   Sediment  0.0775          1.87e+003    0          
     Persistence Time: 347 hr

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