ChemSpider 2D Image | (-)-Jasmonoyl-L-isoleucine | C18H29NO4

(-)-Jasmonoyl-L-isoleucine

  • Molecular FormulaC18H29NO4
  • Average mass323.427 Da
  • Monoisotopic mass323.209656 Da
  • ChemSpider ID4593720
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(-)-Jasmonoyl-L-isoleucine
(±)-Jasmonic Acid-Isoleucine
L-Isoleucine, N-[2-[(1R,2R)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl]acetyl]- [ACD/Index Name]
N-({(1R,2R)-3-Oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}acetyl)-L-isoleucin [German] [ACD/IUPAC Name]
N-({(1R,2R)-3-Oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}acetyl)-L-isoleucine [ACD/IUPAC Name]
N-(2-{(1R,2R)-3-Oxo-2-[(2Z)-2-pentén-1-yl]cyclopentyl}acétyl)-L-isoleucine [French] [ACD/IUPAC Name]
(-)-JA-L-Ile
(±)-Jasmonic Acid-Isoleucine
(2S,3S)-3-METHYL-2-{2-[(1R,2R)-3-OXO-2-[(2Z)-PENT-2-EN-1-YL]CYCLOPENTYL]ACETAMIDO}PENTANOIC ACID
120330-93-0 [RN]
More...

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

CMC_13966 [DBID]
CMC_7385 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 527.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 87.8±6.0 kJ/mol
Flash Point: 272.8±24.6 °C
Index of Refraction: 1.496
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.09
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 303.8±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-010  (Modified Grain method)
    Subcooled liquid VP: 2.54E-008 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):  17.14
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1873.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.282E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -11.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9917
   Biowin2 (Non-Linear Model)     :   0.9586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0707  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2189  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3497
   Biowin6 (MITI Non-Linear Model):   0.1082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0293
 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):  3.39E-006 Pa (2.54E-008 mm Hg)
  Log Koa (Koawin est  ): 15.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  319 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.8374 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 115.4374 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.190 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.112 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): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  305.5
      Log Koc:  2.485 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.695E+010  hours   (1.539E+009 days)
    Half-Life from Model Lake :  4.03E+011  hours   (1.679E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       2.49e-005       1.12         1000       
   Water     16.5            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.389           3.24e+003    0          
     Persistence Time: 779 hr




                    

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