ChemSpider 2D Image | (2E,6E)-9-[(2R,3S)-3-Ethyl-3-methyl-2-oxiranyl]-3,7-dimethyl-2,6-nonadienoic acid | C16H26O3

(2E,6E)-9-[(2R,3S)-3-Ethyl-3-methyl-2-oxiranyl]-3,7-dimethyl-2,6-nonadienoic acid

  • Molecular FormulaC16H26O3
  • Average mass266.376 Da
  • Monoisotopic mass266.188202 Da
  • ChemSpider ID4573569
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2E,6E)-9-[(2R,3S)-3-Ethyl-3-methyl-2-oxiranyl]-3,7-dimethyl-2,6-nonadienoic acid [ACD/IUPAC Name]
(2E,6E)-9-[(2R,3S)-3-Ethyl-3-methyl-2-oxiranyl]-3,7-dimethyl-2,6-nonadiensäure [German] [ACD/IUPAC Name]
2,6-Nonadienoic acid, 9-[(2R,3S)-3-ethyl-3-methyloxiranyl]-3,7-dimethyl-, (2E,6E)- [ACD/Index Name]
Acide (2E,6E)-9-[(2R,3S)-3-éthyl-3-méthyl-2-oxiranyl]-3,7-diméthyl-2,6-nonadiénoïque [French] [ACD/IUPAC Name]
(2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate
(2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid
(2E,6E)-10,11-Epoxy-3,7,11-trimethyltridecadienoic acid
(2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoic acid
(2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid

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

CHEBI:15580 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 402.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.7±6.0 kJ/mol
Flash Point: 140.4±17.5 °C
Index of Refraction: 1.488
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 138.23
ACD/KOC (pH 5.5): 840.22
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 2.55
ACD/KOC (pH 7.4): 15.48
Polar Surface Area: 50 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 267.9±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-006  (Modified Grain method)
    Subcooled liquid VP: 5.23E-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):  2.136
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.577 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-008  atm-m3/mole
   Group Method:   5.48E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.485E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -6.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1621
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7543  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4434
   Biowin6 (MITI Non-Linear Model):   0.1700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1354
 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):  0.00697 Pa (5.23E-005 mm Hg)
  Log Koa (Koawin est  ): 11.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00043 
       Octanol/air (Koa) model:  0.0362 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0153 
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  0.743 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.8977 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.004 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): 0.0243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211
      Log Koc:  2.324 

 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: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.684E+004  hours   (1952 days)
    Half-Life from Model Lake : 5.112E+005  hours   (2.13E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.0311          0.429        1000       
   Water     16.8            360          1000       
   Soil      59.9            720          1000       
   Sediment  23.3            3.24e+003    0          
     Persistence Time: 615 hr




                    

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