ChemSpider 2D Image | jasmolin I | C21H30O3

jasmolin I

  • Molecular FormulaC21H30O3
  • Average mass330.461 Da
  • Monoisotopic mass330.219482 Da
  • ChemSpider ID10222102
  • 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)-2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropanecarboxylate 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)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate [ACD/IUPAC Name]
(1S)-2-Methyl-4-oxo-3-[(2Z)-2-penten-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-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl ester, (1R,3R)- [ACD/Index Name]
jasmolin I
(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate
[(1S)-2-methyl-4-oxo-3-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CHEBI:39113
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39113
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E11IV49HVI [DBID]
UNII:E11IV49HVI [DBID]
UNII-E11IV49HVI [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 417.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 178.5±28.8 °C
Index of Refraction: 1.517
Molar Refractivity: 96.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10504.64
ACD/KOC (pH 5.5): 26308.38
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10504.64
ACD/KOC (pH 7.4): 26308.38
Polar Surface Area: 43 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 37.1±5.0 dyne/cm
Molar Volume: 318.0±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-007  (Modified Grain method)
    Subcooled liquid VP: 7.57E-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):  0.02676
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059077 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 :   1.27E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.848E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -4.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6957
   Biowin2 (Non-Linear Model)     :   0.8873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4350
   Biowin6 (MITI Non-Linear Model):   0.0812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6836
 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):  0.00101 Pa (7.57E-006 mm Hg)
  Log Koa (Koawin est  ): 10.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00297 
       Octanol/air (Koa) model:  0.0124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0969 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.499 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.4537 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 261.0537 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.506 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.500 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   104.059372 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   111.059372 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.264 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.248 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.145 (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 = 2.593 (BCF = 391.4)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      839.9  hours   (35 days)
    Half-Life from Model Lake :       9315  hours   (388.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.00361         0.21         1000       
   Water     2.82            900          1000       
   Soil      31.1            1.8e+003     1000       
   Sediment  66.1            8.1e+003     0          
     Persistence Time: 2.78e+003 hr




                    

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