ChemSpider 2D Image | jasmolin II | C22H30O5

jasmolin II

  • Molecular FormulaC22H30O5
  • Average mass374.471 Da
  • Monoisotopic mass374.209320 Da
  • ChemSpider ID10222103
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


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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)-2-méthyl-4-oxo-3-[(2Z)-2-pentén-1-yl]-2-cyclopentén-1-yle [French] [ACD/IUPAC Name]
(1S)-2-Methyl-4-oxo-3-[(2Z)-2-penten-1-yl]-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)-2-Methyl-4-oxo-3-[(2Z)-2-penten-1-yl]-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]
Cyclopropanecarboxylic acid, 3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethyl-, (1S)-2-methyl-4-oxo-3-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl ester, (1R,3R)- [ACD/Index Name]
jasmolin II
(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate
(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate
[(1S)-2-methyl-4-oxo-3-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CHEBI:39114
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0S961SVRW [DBID]
UNII:A0S961SVRW [DBID]
UNII-A0S961SVRW [DBID]
  • Miscellaneous
    • Toxicity:

      Organic Compound; Pesticide; Ether; Ester; Food Toxin; Pyrethrin; Household Toxin; Natural Compound Toxin, Toxin-Target Database T3D1856

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

Density: 1.1±0.1 g/cm3
Boiling Point: 466.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 200.1±28.8 °C
Index of Refraction: 1.521
Molar Refractivity: 102.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1757.80
ACD/KOC (pH 5.5): 7317.23
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1757.80
ACD/KOC (pH 7.4): 7317.23
Polar Surface Area: 70 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 40.5±5.0 dyne/cm
Molar Volume: 337.1±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-007  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  0.094
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25203 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 :   1.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.960E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -7.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8490
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8588  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6478
   Biowin6 (MITI Non-Linear Model):   0.2225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5117
 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):  0.000309 Pa (2.32E-006 mm Hg)
  Log Koa (Koawin est  ): 12.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0097 
       Octanol/air (Koa) model:  1.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.437 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.0504 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 204.6504 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.651 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.627 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3027
      Log Koc:  3.481 

 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 = 1.861 (BCF = 72.57)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.287E+005  hours   (3.87E+004 days)
    Half-Life from Model Lake : 1.013E+007  hours   (4.221E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.00412         0.307        1000       
   Water     6.6             900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  39.8            8.1e+003     0          
     Persistence Time: 2.18e+003 hr




                    

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