ChemSpider 2D Image | Ethyl (1R,2R)-2-methylcyclopropanecarboxylate | C7H12O2

Ethyl (1R,2R)-2-methylcyclopropanecarboxylate

  • Molecular FormulaC7H12O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5307371
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,2R)-2-Méthylcyclopropanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2-methyl-, ethyl ester, (1R,2R)- [ACD/Index Name]
Ethyl (1R,2R)-2-methylcyclopropanecarboxylate [ACD/IUPAC Name]
Ethyl-(1R,2R)-2-methylcyclopropancarboxylat [German] [ACD/IUPAC Name]
1050392-11-4 [RN]
16764-71-9 [RN]
ethyl (1R,2R)-2-methylcyclopropane-1-carboxylate
MFCD11041381

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

ZINC00164521 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1570
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2319.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-004  atm-m3/mole
   Group Method:   9.52E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.253E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -2.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8607
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0561  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8918  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7694
   Biowin6 (MITI Non-Linear Model):   0.8478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8337
 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):  597 Pa (4.48 mm Hg)
  Log Koa (Koawin est  ): 4.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02E-009 
       Octanol/air (Koa) model:  3.01E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-007 
       Mackay model           :  4.02E-007 
       Octanol/air (Koa) model:  2.4E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9341 E-12 cm3/molecule-sec
      Half-Life =     5.530 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.92E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.68
      Log Koc:  1.576 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.201E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.829  years  
  Kb Half-Life at pH 7:      18.293  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.750 (BCF = 0.1779)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.118  hours
    Half-Life from Model Lake :      183.5  hours   (7.645 days)

 Removal In Wastewater Treatment:
    Total removal:               6.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.15  percent
    Total to Air:                4.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.21            133          1000       
   Water     28.5            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 371 hr




                    

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