ChemSpider 2D Image | Bicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid | C9H6O2

Bicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid

  • Molecular FormulaC9H6O2
  • Average mass146.143 Da
  • Monoisotopic mass146.036774 Da
  • ChemSpider ID14264681

More details:






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

Acide bicyclo[4.2.0]octa-1(8),2,4,6-tétraène-3-carboxylique [French] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-carbonsäure [German] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-2,4,6,8-tetraene-3-carboxylic acid [ACD/Index Name]
4-Carboxyl benzocyclobutene
4-Carboxylbenzocyclobutene
875-94-5 [RN]
Bicyclo[4.2.0]octa-1,3,5,7-tetraene-3-carboxylic acid
Bicyclo[4.2.0]octa-1,3,5,7-tetraene-3-carboxylicacid
cyclobuta[2,1-a]benzene-2-carboxylic acid
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 490.0±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 82.8±6.0 kJ/mol
Flash Point: 204.0±14.8 °C
Index of Refraction: 1.672
Molar Refractivity: 40.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.24
ACD/LogD (pH 7.4): -1.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 107.5±5.0 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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000943  (Modified Grain method)
    Subcooled liquid VP: 0.00323 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):  437.4
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.06 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 :   1.13E-008  atm-m3/mole
   Group Method:   1.90E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.146E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -6.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8548
   Biowin2 (Non-Linear Model)     :   0.9663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9641  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6914
   Biowin6 (MITI Non-Linear Model):   0.7630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6683
 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):  0.431 Pa (0.00323 mm Hg)
  Log Koa (Koawin est  ): 8.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-006 
       Octanol/air (Koa) model:  0.000232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000252 
       Mackay model           :  0.000557 
       Octanol/air (Koa) model:  0.0182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5581 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.230 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000404 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.31
      Log Koc:  1.675 

 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: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.725E+005  hours   (1.552E+004 days)
    Half-Life from Model Lake : 4.064E+006  hours   (1.693E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.0249          0.877        1000       
   Water     20.3            360          1000       
   Soil      79.5            720          1000       
   Sediment  0.178           3.24e+003    0          
     Persistence Time: 641 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form