ChemSpider 2D Image | 900N171A0F | C13H20O3

900N171A0F

  • Molecular FormulaC13H20O3
  • Average mass224.296 Da
  • Monoisotopic mass224.141251 Da
  • ChemSpider ID4445210
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


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

(-)-Methyl jasmonate
{(1R,2R)-3-Oxo-2-[(2Z)-2-pentén-1-yl]cyclopentyl}acétate de méthyle [French] [ACD/IUPAC Name]
214-918-6 [EINECS]
900N171A0F
Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, (Z)-trans-
Cyclopentaneacetic acid, 3-oxo-2-[(2Z)-2-penten-1-yl]-, methyl ester, (1R,2R)- [ACD/Index Name]
Cyclopentaneacetic acid, 3-oxo-2-[(2Z)-2-pentenyl]-, methyl ester, (1R,2R)-
Methyl {(1R,2R)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}acetate [ACD/IUPAC Name]
Methyl {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate
Methyl Jasmonate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C11512 [DBID]
CHEBI:15929 [DBID]
CMC_13964 [DBID]
CMC_7389 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 302.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 128.6±20.4 °C
Index of Refraction: 1.469
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 44.01
ACD/KOC (pH 5.5): 522.50
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 44.01
ACD/KOC (pH 7.4): 522.50
Polar Surface Area: 43 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 223.5±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000337  (Modified Grain method)
    Subcooled liquid VP: 0.000944 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):  143.5
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  339.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-007  atm-m3/mole
   Group Method:   1.38E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.931E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -4.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9302
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1196  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9999  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7321
   Biowin6 (MITI Non-Linear Model):   0.7168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0910
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.126 Pa (0.000944 mm Hg)
  Log Koa (Koawin est  ): 7.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-005 
       Octanol/air (Koa) model:  7.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00086 
       Mackay model           :  0.0019 
       Octanol/air (Koa) model:  0.000626 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.8711 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  81.4711 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.738 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  142.3
      Log Koc:  2.153 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.425 (BCF = 26.62)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.354E+004  hours   (2648 days)
    Half-Life from Model Lake : 6.933E+005  hours   (2.889E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.0877          1.32         1000       
   Water     23.1            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.25            3.24e+003    0          
     Persistence Time: 531 hr




                    

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