ChemSpider 2D Image | (1S)-2-Methyl-4-oxo-3-(2,4-pentadien-1-yl)-2-cyclopenten-1-yl (1R,3R)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate | C21H28O3

(1S)-2-Methyl-4-oxo-3-(2,4-pentadien-1-yl)-2-cyclopenten-1-yl (1R,3R)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate

  • Molecular FormulaC21H28O3
  • Average mass328.445 Da
  • Monoisotopic mass328.203857 Da
  • ChemSpider ID8152

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,3R)-2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropanecarboxylate de (1S)-2-méthyl-4-oxo-3-(2,4-pentadién-1-yl)-2-cyclopentén-1-yle [French] [ACD/IUPAC Name]
(1S)-2-Methyl-4-oxo-3-(2,4-pentadien-1-yl)-2-cyclopenten-1-yl (1R,3R)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate [ACD/IUPAC Name]
(1S)-2-Methyl-4-oxo-3-(2,4-pentadien-1-yl)-2-cyclopenten-1-yl-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropancarboxylat [German] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, (1S)-2-methyl-4-oxo-3-(2,4-pentadien-1-yl)-2-cyclopenten-1-yl ester, (1R,3R)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 424.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 182.2±28.8 °C
Index of Refraction: 1.525
Molar Refractivity: 95.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 8006.50
ACD/KOC (pH 5.5): 21660.81
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 8006.50
ACD/KOC (pH 7.4): 21660.81
Polar Surface Area: 43 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 37.3±5.0 dyne/cm
Molar Volume: 313.2±5.0 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) =  6.28
    Log Kow (Exper. database match) =  5.90
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-007  (Modified Grain method)
    BP  (exp database):  170 @ 0.1 mm Hg deg C
    VP  (exp database):  2.03E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000293 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.07633
       log Kow used: 5.90 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060753 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.933E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (exp database)
  Log Kaw used:  -4.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5883
   Biowin2 (Non-Linear Model)     :   0.5617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3789  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4097
   Biowin6 (MITI Non-Linear Model):   0.0611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5329
 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):  0.0391 Pa (0.000293 mm Hg)
  Log Koa (Koawin est  ): 10.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-005 
       Octanol/air (Koa) model:  0.00617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00277 
       Mackay model           :  0.00611 
       Octanol/air (Koa) model:  0.33 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.9525 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.589 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    96.319374 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.133 Min
   Fraction sorbed to airborne particulates (phi): 0.00444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.046E+004
      Log Koc:  4.020 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.024E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.434  years  
  Kb Half-Life at pH 7:      24.338  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.193 (BCF = 156)
       log Kow used: 5.90 (expkow database)

 Volatilization from Water:
    Henry LC:  7.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1375  hours   (57.27 days)
    Half-Life from Model Lake : 1.515E+004  hours   (631.1 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00439         0.214        1000       
   Water     4.58            900          1000       
   Soil      37.1            1.8e+003     1000       
   Sediment  58.3            8.1e+003     0          
     Persistence Time: 2.34e+003 hr

Click to predict properties on the Chemicalize site


Advertisement