ChemSpider 2D Image | MFCD00020489 | C8H10O2

MFCD00020489

  • Molecular FormulaC8H10O2
  • Average mass138.164 Da
  • Monoisotopic mass138.068085 Da
  • ChemSpider ID4520024

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E,6E)-2,4,6-Octatrienoic acid [ACD/IUPAC Name]
(2E,4E,6E)-2,4,6-Octatriensäure [German] [ACD/IUPAC Name]
2,4,6-Octatrienoic acid [ACD/Index Name] [ACD/IUPAC Name]
2,4,6-Octatrienoic acid, (2E,4E,6E)- [ACD/Index Name]
5205-32-3 [RN]
97329-94-7 [RN]
Acide (2E,4E,6E)-2,4,6-octatriénoïque [French] [ACD/IUPAC Name]
MFCD00020489
OCTATRIENOIC ACID
(2E,4E,6E)-octa-2,4,6-trienoic acid
More...

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

702XZO95X4 [DBID]
NCI60_001203 [DBID]
UNII:702XZO95X4 [DBID]
UNII-702XZO95X4 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 283.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.5±6.0 kJ/mol
Flash Point: 189.5±9.6 °C
Index of Refraction: 1.512
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.55
ACD/KOC (pH 5.5): 23.50
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 136.1±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00978  (Modified Grain method)
    Subcooled liquid VP: 0.015 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):  1931
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2215 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 :   7.22E-007  atm-m3/mole
   Group Method:   2.18E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.208E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -4.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8629
   Biowin2 (Non-Linear Model)     :   0.9716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5568  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3030  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5198
   Biowin6 (MITI Non-Linear Model):   0.4656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1844
 Ready Biodegradability Prediction:   YES

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 Pa (0.015 mm Hg)
  Log Koa (Koawin est  ): 6.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-006 
       Octanol/air (Koa) model:  2.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-005 
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  0.000163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.8410 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  97.3010 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.413 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.319 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.378750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    19.948 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    14.123 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 8.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.62
      Log Koc:  1.409 

 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: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.157E+004  hours   (1315 days)
    Half-Life from Model Lake : 3.445E+005  hours   (1.435E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.255           2.47         1000       
   Water     26.1            208          1000       
   Soil      73.6            416          1000       
   Sediment  0.132           1.87e+003    0          
     Persistence Time: 323 hr

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