ChemSpider 2D Image | (2E,4E,6Z)-7-[3,5-Bis(2-methyl-2-butanyl)-2-propoxyphenyl]-3-methyl-2,4,6-octatrienoic acid | C28H42O3

(2E,4E,6Z)-7-[3,5-Bis(2-methyl-2-butanyl)-2-propoxyphenyl]-3-methyl-2,4,6-octatrienoic acid

  • Molecular FormulaC28H42O3
  • Average mass426.631 Da
  • Monoisotopic mass426.313385 Da
  • ChemSpider ID9114079

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E,6Z)-7-[3,5-Bis(2-methyl-2-butanyl)-2-propoxyphenyl]-3-methyl-2,4,6-octatrienoic acid [ACD/IUPAC Name]
(2E,4E,6Z)-7-[3,5-Bis(2-methyl-2-butanyl)-2-propoxyphenyl]-3-methyl-2,4,6-octatriensäure [German] [ACD/IUPAC Name]
(2E,4E,6Z)-7-[3,5-bis(2-methylbutan-2-yl)-2-propoxyphenyl]-3-methylocta-2,4,6-trienoic acid
2,4,6-Octatrienoic acid, 7-[3,5-bis(1,1-dimethylpropyl)-2-propoxyphenyl]-3-methyl-, (2E,4E,6Z)- [ACD/Index Name]
Acide (2E,4E,6Z)-7-[3,5-bis(2-méthyl-2-butanyl)-2-propoxyphényl]-3-méthyl-2,4,6-octatriénoïque [French] [ACD/IUPAC Name]
7-[3,5-Bis-(1,1-dimethyl-propyl)-2-propoxy-phenyl]-3-methyl-octa-2,4,6-trienoic acid
CHEMBL90254

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

Density: 1.0±0.1 g/cm3
Boiling Point: 549.1±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 170.8±23.3 °C
Index of Refraction: 1.515
Molar Refractivity: 132.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 9.36
ACD/LogD (pH 5.5): 7.11
ACD/BCF (pH 5.5): 94282.70
ACD/KOC (pH 5.5): 73443.35
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 1500.95
ACD/KOC (pH 7.4): 1169.20
Polar Surface Area: 47 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 437.9±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) =  10.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-010  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  4.937e-006
       log Kow used: 10.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1307e-005 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 :   6.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.195E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.56  (KowWin est)
  Log Kaw used:  -5.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3812
   Biowin2 (Non-Linear Model)     :   0.0265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1386  (months      )
   Biowin4 (Primary Survey Model) :   3.3880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1971
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5647
 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):  2.6E-006 Pa (1.95E-008 mm Hg)
  Log Koa (Koawin est  ): 16.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  3.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.5868 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    64.317497 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.658 Min
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.588E+005
      Log Koc:  5.880 

 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: 10.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.951E+004  hours   (812.8 days)
    Half-Life from Model Lake :  2.13E+005  hours   (8874 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00319         0.317        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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