ChemSpider 2D Image | (2E,6E)-7-Ethyl-9-(3-ethyl-3-methyl-2-oxiranyl)-3-methyl-2,6-nonadienoic acid | C17H28O3

(2E,6E)-7-Ethyl-9-(3-ethyl-3-methyl-2-oxiranyl)-3-methyl-2,6-nonadienoic acid

  • Molecular FormulaC17H28O3
  • Average mass280.402 Da
  • Monoisotopic mass280.203857 Da
  • ChemSpider ID4943360

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,6E)-7-Ethyl-9-(3-ethyl-3-methyl-2-oxiranyl)-3-methyl-2,6-nonadienoic acid [ACD/IUPAC Name]
(2E,6E)-7-Ethyl-9-(3-ethyl-3-methyl-2-oxiranyl)-3-methyl-2,6-nonadiensäure [German] [ACD/IUPAC Name]
2,6-Nonadienoic acid, 7-ethyl-9-(3-ethyl-3-methyloxiranyl)-3-methyl-, (2E,6E)- [ACD/Index Name]
Acide (2E,6E)-7-éthyl-9-(3-éthyl-3-méthyl-2-oxiranyl)-3-méthyl-2,6-nonadiénoïque [French] [ACD/IUPAC Name]
(2E,6E,10R,11S)-10,11-Epoxy-7-ethyl-3,11-dimethyl-2,6-tridecadienoate
2,6-Nonadienoic acid, 7-ethyl-9-(3-ethyl-3-methyloxiranyl)-3-methyl-
50518-15-5 [RN]
C20992
Juvenile hormone I acid
Juvenile hormone-I acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 415.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.3±6.0 kJ/mol
Flash Point: 143.0±17.5 °C
Index of Refraction: 1.487
Molar Refractivity: 81.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 262.70
ACD/KOC (pH 5.5): 1330.44
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 4.84
ACD/KOC (pH 7.4): 24.51
Polar Surface Area: 50 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 284.4±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-006  (Modified Grain method)
    Subcooled liquid VP: 2.76E-005 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):  0.6765
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-008  atm-m3/mole
   Group Method:   9.30E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.363E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -5.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1554
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4511
   Biowin6 (MITI Non-Linear Model):   0.1735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1614
 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):  0.00368 Pa (2.76E-005 mm Hg)
  Log Koa (Koawin est  ): 11.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000815 
       Octanol/air (Koa) model:  0.0841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0286 
       Mackay model           :  0.0612 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.8630 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 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): 0.0449 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  407.7
      Log Koc:  2.610 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.355E+000  L/mol-sec
  Ka Half-Life at pH 7:      59.219  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.618E+004  hours   (1507 days)
    Half-Life from Model Lake : 3.948E+005  hours   (1.645E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.00963         0.428        1000       
   Water     6.52            900          1000       
   Soil      45              1.8e+003     1000       
   Sediment  48.4            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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