ChemSpider 2D Image | Juvenile hormone III | C16H26O3

Juvenile hormone III

  • Molecular FormulaC16H26O3
  • Average mass266.376 Da
  • Monoisotopic mass266.188202 Da
  • ChemSpider ID4444856
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

(2E,6E)-9-[(2R)-3,3-Diméthyl-2-oxiranyl]-3,7-diméthyl-2,6-nonadiénoate de méthyle [French] [ACD/IUPAC Name]
2,6-Dodecadienoic acid, 10,11-epoxy-3,7,11-trimethyl-, methyl ester, (E,E)-(R)-
2,6-Nonadienoic acid, 9-((2R)-3,3-dimethyloxiranyl)-3,7-dimethyl-, methyl ester, (2E,6E)-
2,6-Nonadienoic acid, 9-[(2R)-3,3-dimethyloxiranyl]-3,7-dimethyl-, methyl ester, (2E,6E)- [ACD/Index Name]
22963-93-5 [RN]
Juvenile hormone III
Methyl (2E,6E)-(10R)-10,11-epoxy-3,7,11-trimethyl-2,6-dodecadienoate
Methyl (2E,6E)-9-[(2R)-3,3-dimethyl-2-oxiranyl]-3,7-dimethyl-2,6-nonadienoate [ACD/IUPAC Name]
Methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
Methyl-(2E,6E)-9-[(2R)-3,3-dimethyl-2-oxiranyl]-3,7-dimethyl-2,6-nonadienoat [German] [ACD/IUPAC Name]
More...

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

B74U6BJ6J5 [DBID]
59992_FLUKA [DBID]
C09694 [DBID]
J2000_SIGMA [DBID]
UNII:B74U6BJ6J5 [DBID]
UNII-B74U6BJ6J5 [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the juvenile hormone family of compounds that is the methyl ester of (2<stereo>E</stereo>,6<stereo>E</stereo>)-9-[(2<stereo>R</stereo>)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoi c acid. Juvenile hormone III is found in most insect species. ChEBI CHEBI:27493
      A member of the juvenile hormone family of compounds that is the methyl ester of (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoi; c acid. Juvenile hormone III is found in most ins ect species. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27493
    • Compound Source:

      juvenile hormone III biosynthesis I PlantCyc CPD-8838
      Linum usitatissimum PlantCyc CPD-8838
    • Bio Activity:

      methyl (2E,6E)-farnesoate + NADPH + oxygen + H+ -> juvenile hormone III + NADP+ + H2O PlantCyc CPD-8838

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

Density: 1.0±0.1 g/cm3
Boiling Point: 348.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 144.9±17.8 °C
Index of Refraction: 1.473
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 574.04
ACD/KOC (pH 5.5): 3284.39
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 574.04
ACD/KOC (pH 7.4): 3284.39
Polar Surface Area: 39 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 275.7±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00025  (Modified Grain method)
    Subcooled liquid VP: 0.000655 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):  1.287
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-006  atm-m3/mole
   Group Method:   1.54E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.808E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -3.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2636
   Biowin2 (Non-Linear Model)     :   0.1362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5570
   Biowin6 (MITI Non-Linear Model):   0.3354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0150
 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):  0.0873 Pa (0.000655 mm Hg)
  Log Koa (Koawin est  ): 8.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-005 
       Octanol/air (Koa) model:  9.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00124 
       Mackay model           :  0.00274 
       Octanol/air (Koa) model:  0.00751 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.6350 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.030 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Fraction sorbed to airborne particulates (phi): 0.00199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  568.3
      Log Koc:  2.755 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.604E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.326  years  
  Kb Half-Life at pH 7:      33.258  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.447E+000  L/mol-sec
  Ka Half-Life at pH 7:      55.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.062 (BCF = 1154)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      195.5  hours   (8.146 days)
    Half-Life from Model Lake :       2270  hours   (94.56 days)

 Removal In Wastewater Treatment:
    Total removal:              73.94  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.23  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0159          0.431        1000       
   Water     12.5            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  22.5            8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement