ChemSpider 2D Image | 2-cyclohexa-2,5-dien-1-ylideneacetic acid | C8H7O2

2-cyclohexa-2,5-dien-1-ylideneacetic acid

  • Molecular FormulaC8H7O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID14436342

More details:






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

Density:
Boiling Point: 310.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.6±6.0 kJ/mol
Flash Point: 215.1±10.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): -1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00627  (Modified Grain method)
    Subcooled liquid VP: 0.0125 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):  2199
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2135.2 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 :   3.76E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.108E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -4.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7554
   Biowin2 (Non-Linear Model)     :   0.8479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2629  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0369  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5389
   Biowin6 (MITI Non-Linear Model):   0.5272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5352
 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):  1.67 Pa (0.0125 mm Hg)
  Log Koa (Koawin est  ): 7.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-006 
       Octanol/air (Koa) model:  3.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-005 
       Mackay model           :  0.000144 
       Octanol/air (Koa) model:  0.000273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.4403 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.317 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.18
      Log Koc:  1.418 

 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: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1818  hours   (75.75 days)
    Half-Life from Model Lake : 1.993E+004  hours   (830.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.72  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.281           1.63         1000       
   Water     30              208          1000       
   Soil      69.6            416          1000       
   Sediment  0.14            1.87e+003    0          
     Persistence Time: 272 hr




                    

Click to predict properties on the Chemicalize site






Advertisement