Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.

ChemSpider 2D Image | (2E,4E)-6-Oxo-2,4-heptadiene-2,3,4,5-tetraide | C7H6O

(2E,4E)-6-Oxo-2,4-heptadiene-2,3,4,5-tetraide

  • Molecular FormulaC7H6O
  • Average mass106.124 Da
  • Monoisotopic mass106.044060 Da
  • ChemSpider ID4380593

  • Charge - Charge

More details:

Date of deprecation: 11:58, Mar 28, 2024
Reason for deprecation: Deprecate record: unrealistic tetra-anion

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(2E,4E)-6-Oxo-2,4-heptadien-2,3,4,5-tetraid [German] [ACD/IUPAC Name]
(2E,4E)-6-Oxo-2,4-heptadiene-2,3,4,5-tetraide [ACD/IUPAC Name]
(2E,4E)-6-Oxo-2,4-heptadiène-2,3,4,5-tétraide [French] [ACD/IUPAC Name]
3,5-Heptadien-2-one, ion(4-), (3E,5E)- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 17 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4785
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1998.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-005  atm-m3/mole
   Group Method:   5.87E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -2.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8104
   Biowin2 (Non-Linear Model)     :   0.9445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2316  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9357  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5277
   Biowin6 (MITI Non-Linear Model):   0.5822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3268
 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):  496 Pa (3.72 mm Hg)
  Log Koa (Koawin est  ): 4.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E-009 
       Octanol/air (Koa) model:  4.52E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.18E-007 
       Mackay model           :  4.84E-007 
       Octanol/air (Koa) model:  3.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.0380 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.215500 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.935 Hrs
   Fraction sorbed to airborne particulates (phi): 3.51E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.01
      Log Koc:  1.380 

 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 = 0.523 (BCF = 3.332)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      105.8  hours   (4.407 days)
    Half-Life from Model Lake :       1242  hours   (51.74 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.137           0.985        1000       
   Water     37.6            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0939          3.24e+003    0          
     Persistence Time: 373 hr

Click to predict properties on the Chemicalize site


Advertisement