ChemSpider 2D Image | 2,2,3,3-Tetramethylcyclopropanecarboxylic acid | C8H14O2

2,2,3,3-Tetramethylcyclopropanecarboxylic acid

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID134073

More details:

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

15641-58-4 [RN]
2,2,3,3-Tetramethylcyclopropancarbonsäure [German] [ACD/IUPAC Name]
2,2,3,3-Tetramethylcyclopropanecarboxylic acid [ACD/IUPAC Name]
Acide 2,2,3,3-tétraméthylcyclopropanecarboxylique [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2,2,3,3-tetramethyl- [ACD/Index Name]
(2R,3S)-2-(3,4-Dihydroxyphenyl)chromane-3,5,7-triol
[15641-58-4] [RN]
2,2,3,3-Tetramethylcyclopropane-1-carboxylic acid
2,2,3,3-tetramethylcyclopropanecarboxylic acid(rs20015578)
2,2,3,3-TETRAMETHYLCYCLOPROPANECARBOXYLICACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00011538 [DBID]
301566_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 204.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 48.6±6.0 kJ/mol
Flash Point: 97.5±13.1 °C
Index of Refraction: 1.455
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 11.82
ACD/KOC (pH 5.5): 149.46
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.89
Polar Surface Area: 37 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 142.3±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0953  (Modified Grain method)
    Subcooled liquid VP: 0.134 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):  1166
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4117.1 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 :   1.32E-006  atm-m3/mole
   Group Method:   6.00E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.529E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -4.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3847
   Biowin2 (Non-Linear Model)     :   0.1402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8253  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6196
   Biowin6 (MITI Non-Linear Model):   0.5748
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0756
 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):  17.9 Pa (0.134 mm Hg)
  Log Koa (Koawin est  ): 6.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-007 
       Octanol/air (Koa) model:  1.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.06E-006 
       Mackay model           :  1.34E-005 
       Octanol/air (Koa) model:  0.000155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2331 E-12 cm3/molecule-sec
      Half-Life =     8.674 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   104.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.75E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.69
      Log Koc:  1.167 

 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: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  6E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1165  hours   (48.53 days)
    Half-Life from Model Lake : 1.281E+004  hours   (533.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.41            208          1000       
   Water     23.4            360          1000       
   Soil      73              720          1000       
   Sediment  0.202           3.24e+003    0          
     Persistence Time: 543 hr

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