ChemSpider 2D Image | CINERIN II | C21H28O5

CINERIN II

  • Molecular FormulaC21H28O5
  • Average mass360.444 Da
  • Monoisotopic mass360.193665 Da
  • ChemSpider ID4444880

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(1R,3R)-3-[(1E)-3-Méthoxy-2-méthyl-3-oxo-1-propén-1-yl]-2,2-diméthylcyclopropanecarboxylate de (1S)-3-[(2Z)-2-butén-1-yl]-2-méthyl-4-oxo-2-cyclopentén-1-yle [French] [ACD/IUPAC Name]
(1S)-3-[(2Z)-2-Buten-1-yl]-2-methyl-4-oxo-2-cyclopenten-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate [ACD/IUPAC Name]
(1S)-3-[(2Z)-2-Buten-1-yl]-2-methyl-4-oxo-2-cyclopenten-1-yl-(1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethylcyclopropancarboxylat [German] [ACD/IUPAC Name]
CINERIN II
Cyclopropanecarboxylic acid, 3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethyl-, (1S)-3-[(2Z)-2-buten-1-yl]-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1R,3R)- [ACD/Index Name]
J204A0Y0JG
(1R,3R)-3-[(E)-3-keto-3-methoxy-2-methyl-prop-1-enyl]-2,2-dimethyl-cyclopropane-1-carboxylic acid [(1S)-3-[(Z)-but-2-enyl]-4-keto-2-methyl-1-cyclopent-2-enyl] ester
(1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethyl-1-cyclopropanecarboxylic acid [(1S)-3-[(Z)-but-2-enyl]-2-methyl-4-oxo-1-cyclopent-2-enyl] ester
(1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate
(1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09846 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Pesticide; Ether; Pyrethroid; Ester; Food Toxin; Pyrethrin; Household Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1854

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

Density: 1.1±0.1 g/cm3
Boiling Point: 453.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 195.3±28.8 °C
Index of Refraction: 1.523
Molar Refractivity: 98.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 1000.19
ACD/KOC (pH 5.5): 4887.18
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 1000.19
ACD/KOC (pH 7.4): 4887.18
Polar Surface Area: 70 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 40.6±5.0 dyne/cm
Molar Volume: 320.9±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-007  (Modified Grain method)
    BP  (exp database):  183 @ 0.001 mm Hg deg C
    Subcooled liquid VP: 4.47E-006 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):  0.3006
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.242E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -7.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8556
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7468  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8790  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6401
   Biowin6 (MITI Non-Linear Model):   0.2183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5377
 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):  0.000596 Pa (4.47E-006 mm Hg)
  Log Koa (Koawin est  ): 12.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00503 
       Octanol/air (Koa) model:  0.625 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.0851 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 203.6851 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.655 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.630 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.453125 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    75.453125 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.402 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.365 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1641
      Log Koc:  3.215 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.109E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.980  years  
  Kb Half-Life at pH 7:      19.799  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.483 (BCF = 30.38)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  9.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+006  hours   (5.051E+004 days)
    Half-Life from Model Lake : 1.322E+007  hours   (5.51E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.00411         0.307        1000       
   Water     9.68            900          1000       
   Soil      69.1            1.8e+003     1000       
   Sediment  21.2            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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