ChemSpider 2D Image | Bicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetraide | C7H4

Bicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetraide

  • Molecular FormulaC7H4
  • Average mass88.109 Da
  • Monoisotopic mass88.033493 Da
  • ChemSpider ID367966

  • Charge - Charge

More details:

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

Bicyclo[2.2.1]hepta-2,5-dien-2,3,5,6-tetraid [German] [ACD/IUPAC Name]
Bicyclo[2.2.1]hepta-2,5-diene, ion(4-) [ACD/Index Name]
Bicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetraide [ACD/IUPAC Name]
Bicyclo[2.2.1]hepta-2,5-diène-2,3,5,6-tétraide [French] [ACD/IUPAC 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: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#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: 0 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) =  2.64
    Log Kow (Exper. database match) =  2.67
       Exper. Ref:  Lodge,KB (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  112.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  66.1  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -19.1 deg C
    BP  (exp database):  89.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  187.3
       log Kow used: 2.67 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  233.02 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.279E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (exp database)
  Log Kaw used:  0.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.8456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9955  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5074
   Biowin6 (MITI Non-Linear Model):   0.4893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5009
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1881
     BioHC Half-Life (days)     :  15.4203

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.48E+003 Pa (63.6 mm Hg)
  Log Koa (Koawin est  ): 2.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-010 
       Octanol/air (Koa) model:  4.63E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-008 
       Mackay model           :  2.83E-008 
       Octanol/air (Koa) model:  3.71E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.3336 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.113 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   Fraction sorbed to airborne particulates (phi): 2.05E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286.9
      Log Koc:  2.458 

 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 = 1.356 (BCF = 22.69)
       log Kow used: 2.67 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0606 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9888  hours   (59.33 min)
    Half-Life from Model Lake :      91.27  hours   (3.803 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.94  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.42  percent
    Total to Air:               94.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0966          0.0572       1000       
   Water     88.8            360          1000       
   Soil      10.3            720          1000       
   Sediment  0.821           3.24e+003    0          
     Persistence Time: 69.4 hr

Click to predict properties on the Chemicalize site


Advertisement