ChemSpider 2D Image | (S)-(+)-2,2-Dimethylcyclopropane carboxylic acid | C6H10O2

(S)-(+)-2,2-Dimethylcyclopropane carboxylic acid

  • Molecular FormulaC6H10O2
  • Average mass114.142 Da
  • Monoisotopic mass114.068077 Da
  • ChemSpider ID8368061
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(S)-(+)-2,2-Dimethylcyclopropane carboxylic acid
(1S)-2,2-Dimethylcyclopropancarbonsäure [German] [ACD/IUPAC Name]
(1S)-2,2-dimethylcyclopropanecarboxylic acid [ACD/IUPAC Name]
14590-53-5 [RN]
Acide (1S)-2,2-diméthylcyclopropanecarboxylique [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2,2-dimethyl-, (1S)- [ACD/Index Name]
S-(+)-2,2-dimethylcyclopropane carboxylic acid
S-(+)-2,2-Dimethylcyclopropanecarboxylic acid
(1S)-2,2-dimethylcyclopropane-1-carboxylic acid
(S)-(+)-2,2-Dimethylcyclopropanecarboxylic Acid
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Light yellow liquid Novochemy [NC-21915]
      Light-Yellow Liquid Novochemy [NC-21915]
    • Safety:

      20/21/36/37/39 Novochemy [NC-21915]
      36/37/38 Novochemy [NC-21915]
      GHS02; GHS07; GHS09 Novochemy [NC-21915]
      H332; H403 Novochemy [NC-21915]
      IRRITANT Matrix Scientific 089754
      P309+P311; P211; P242 Novochemy [NC-21915]
      R22 Novochemy [NC-21915]
      Warning Novochemy [NC-21915]
      Xi Abblis Chemicals AB1011315

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

Density: 1.1±0.1 g/cm3
Boiling Point: 184.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 46.4±6.0 kJ/mol
Flash Point: 83.4±13.1 °C
Index of Refraction: 1.475
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: 1.11
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 30.46
ACD/LogD (pH 7.4): -1.04
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: 37.5±3.0 dyne/cm
Molar Volume: 103.9±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.465  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8306
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25598 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]:  8.409E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -4.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5820
   Biowin2 (Non-Linear Model)     :   0.5763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0994  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9152  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6543
   Biowin6 (MITI Non-Linear Model):   0.7130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4489
 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):  56.5 Pa (0.424 mm Hg)
  Log Koa (Koawin est  ): 6.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E-008 
       Octanol/air (Koa) model:  4.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.92E-006 
       Mackay model           :  4.25E-006 
       Octanol/air (Koa) model:  3.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9268 E-12 cm3/molecule-sec
      Half-Life =    11.540 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.673
      Log Koc:  0.754 

 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: 1.75 (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:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       2.78            277          1000       
   Water     29.3            360          1000       
   Soil      67.8            720          1000       
   Sediment  0.082           3.24e+003    0          
     Persistence Time: 538 hr




                    

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