ChemSpider 2D Image | (1S,2S)-2-Methylcyclobutanecarboxylic acid | C6H10O2

(1S,2S)-2-Methylcyclobutanecarboxylic acid

  • Molecular FormulaC6H10O2
  • Average mass114.142 Da
  • Monoisotopic mass114.068077 Da
  • ChemSpider ID8617094

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,2S)-2-Methylcyclobutancarbonsäure [German] [ACD/IUPAC Name]
(1S,2S)-2-Methylcyclobutanecarboxylic acid [ACD/IUPAC Name]
Acide (1S,2S)-2-méthylcyclobutanecarboxylique [French] [ACD/IUPAC Name]
Cyclobutanecarboxylic acid, 2-methyl-, (1S,2S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 194.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 47.4±6.0 kJ/mol
Flash Point: 87.7±13.1 °C
Index of Refraction: 1.479
Molar Refractivity: 29.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.08
ACD/LogD (pH 7.4): -1.28
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: 39.5±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.251  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7714
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28020 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:   2.50E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.887E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -4.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.303
      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)    :   0.6185
   Biowin6 (MITI Non-Linear Model):   0.6453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7822
 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):  30.8 Pa (0.231 mm Hg)
  Log Koa (Koawin est  ): 6.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E-008 
       Octanol/air (Koa) model:  4.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.52E-006 
       Mackay model           :  7.79E-006 
       Octanol/air (Koa) model:  3.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9167 E-12 cm3/molecule-sec
      Half-Life =     3.667 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.66E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.043
      Log Koc:  0.848 

 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: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2503  hours   (104.3 days)
    Half-Life from Model Lake :  2.74E+004  hours   (1142 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       3.58            88           1000       
   Water     28.7            208          1000       
   Soil      67.7            416          1000       
   Sediment  0.0762          1.87e+003    0          
     Persistence Time: 332 hr

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