ChemSpider 2D Image | hepta-2,4,6-trienoic acid | C7H8O2

hepta-2,4,6-trienoic acid

  • Molecular FormulaC7H8O2
  • Average mass124.137 Da
  • Monoisotopic mass124.052429 Da
  • ChemSpider ID10304881

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-2,4,6-Heptatrienoic acid [ACD/IUPAC Name]
(2E,4E)-2,4,6-Heptatriensäure [German] [ACD/IUPAC Name]
2,4,6-Heptatrienoic acid, (2E,4E)- [ACD/Index Name]
Acide (2E,4E)-2,4,6-heptatriénoïque [French] [ACD/IUPAC Name]
hepta-2,4,6-trienoic acid
trans,trans-hepta-2,4,6-trienoic acid
(2E,4E)-hepta-2,4,6-trienoic acid
103582-04-3 [RN]
1743473 [Beilstein]
195073-54-2 [RN]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 266.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.5±6.0 kJ/mol
Flash Point: 173.0±9.6 °C
Index of Refraction: 1.505
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.01
ACD/LogD (pH 7.4): -1.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 121.0±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.043  (Modified Grain method)
    Subcooled liquid VP: 0.0522 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):  4940
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3205.4 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 :   4.61E-007  atm-m3/mole
   Group Method:   2.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.422E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -4.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7611
   Biowin2 (Non-Linear Model)     :   0.8686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2894  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0542  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5673
   Biowin6 (MITI Non-Linear Model):   0.5686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5082
 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):  6.96 Pa (0.0522 mm Hg)
  Log Koa (Koawin est  ): 6.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31E-007 
       Octanol/air (Koa) model:  1.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.56E-005 
       Mackay model           :  3.45E-005 
       Octanol/air (Koa) model:  9.96E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.1200 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.971 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 2.5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.89
      Log Koc:  1.143 

 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: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.925E+004  hours   (1219 days)
    Half-Life from Model Lake : 3.192E+005  hours   (1.33E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.319           3.46         1000       
   Water     27.8            208          1000       
   Soil      71.8            416          1000       
   Sediment  0.0872          1.87e+003    0          
     Persistence Time: 325 hr

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