ChemSpider 2D Image | (3E,5E,7Z)-8-{2-[(1Z)-1-Buten-1-yl]-4-methylphenyl}-3,5,7-nonatrienoic acid | C20H24O2

(3E,5E,7Z)-8-{2-[(1Z)-1-Buten-1-yl]-4-methylphenyl}-3,5,7-nonatrienoic acid

  • Molecular FormulaC20H24O2
  • Average mass296.403 Da
  • Monoisotopic mass296.177643 Da
  • ChemSpider ID9956126

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E,5E,7Z)-8-{2-[(1Z)-1-Buten-1-yl]-4-methylphenyl}-3,5,7-nonatrienoic acid [ACD/IUPAC Name]
(3E,5E,7Z)-8-{2-[(1Z)-1-Buten-1-yl]-4-methylphenyl}-3,5,7-nonatriensäure [German] [ACD/IUPAC Name]
3,5,7-Nonatrienoic acid, 8-[2-[(1Z)-1-buten-1-yl]-4-methylphenyl]-, (3E,5E,7Z)- [ACD/Index Name]
Acide (3E,5E,7Z)-8-{2-[(1Z)-1-butén-1-yl]-4-méthylphényl}-3,5,7-nonatriénoïque [French] [ACD/IUPAC Name]
MF-EA-705β

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

Density: 1.0±0.1 g/cm3
Boiling Point: 496.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 393.4±23.9 °C
Index of Refraction: 1.577
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 215.66
ACD/KOC (pH 5.5): 662.37
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 3.73
ACD/KOC (pH 7.4): 11.46
Polar Surface Area: 37 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 288.4±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) =  7.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-006 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):  0.03389
       log Kow used: 7.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20882 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 :   9.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.216E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.00  (KowWin est)
  Log Kaw used:  -5.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8422
   Biowin2 (Non-Linear Model)     :   0.8657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1322  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0062  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2206
   Biowin6 (MITI Non-Linear Model):   0.0418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5748
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 12.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.0580 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 265.6580 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.843 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.989 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.739998 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    32.564999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    64.112 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    50.675 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.999E+004
      Log Koc:  4.477 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 7.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+004  hours   (443.1 days)
    Half-Life from Model Lake : 1.162E+005  hours   (4840 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.02            0.515        1000       
   Water     4.2             360          1000       
   Soil      29.4            720          1000       
   Sediment  66.4            3.24e+003    0          
     Persistence Time: 1.2e+003 hr

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