ChemSpider 2D Image | Ethyl (1R,3S)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate | C12H20O2

Ethyl (1R,3S)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID627785

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,3S)-2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, ethyl ester, (1R,3S)- [ACD/Index Name]
Ethyl (1R,3S)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate [ACD/IUPAC Name]
Ethyl-(1R,3S)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropancarboxylat [German] [ACD/IUPAC Name]
202-579-7 [EINECS]
Ethyl chrysanthemumate

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

ZINC00119389 [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: 240.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 84.4±0.0 °C
Index of Refraction: 1.507
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1099.05
ACD/KOC (pH 5.5): 5228.27
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1099.05
ACD/KOC (pH 7.4): 5228.27
Polar Surface Area: 26 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 198.0±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0724  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  112 @ 10 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.44
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.791E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -1.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6443
   Biowin2 (Non-Linear Model)     :   0.9294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6221
   Biowin6 (MITI Non-Linear Model):   0.5001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3072
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.12 Pa (0.0684 mm Hg)
  Log Koa (Koawin est  ): 5.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E-007 
       Octanol/air (Koa) model:  1.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.19E-005 
       Mackay model           :  2.63E-005 
       Octanol/air (Koa) model:  8.49E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.2451 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.438 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  527
      Log Koc:  2.722 

 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 = 0.933 (BCF = 8.571)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.00103 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.226  hours
    Half-Life from Model Lake :      141.8  hours   (5.907 days)

 Removal In Wastewater Treatment:
    Total removal:              56.52  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    38.46  percent
    Total to Air:               17.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0421          0.523        1000       
   Water     9.35            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  4.04            8.1e+003     0          
     Persistence Time: 939 hr

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