ChemSpider 2D Image | 1-BENZOCYCLOBUTENECARBOXYLIC ACID | C9H8O2

1-BENZOCYCLOBUTENECARBOXYLIC ACID

  • Molecular FormulaC9H8O2
  • Average mass148.159 Da
  • Monoisotopic mass148.052429 Da
  • ChemSpider ID267186

More details:






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

14381-41-0 [RN]
1-BENZOCYCLOBUTENECARBOXYLIC ACID
Acide bicyclo[4.2.0]octa-1,3,5-triène-7-carboxylique [French] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5-trien-7-carbonsäure [German] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
MFCD00001351 [MDL number]
[14381-41-0]
1,2-dihydrocyclobuta[1,2-a]benzoic acid
1,2-dihydrocyclobutabenzene-1-carboxylic acid
'14381-41-0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

324884_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC186237 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 318.6±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 142.4±19.5 °C
Index of Refraction: 1.624
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.59
ACD/LogD (pH 7.4): -1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 113.0±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00157  (Modified Grain method)
    Subcooled liquid VP: 0.00455 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):  5684
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2079.8 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 :   2.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.385E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -6.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8590
   Biowin2 (Non-Linear Model)     :   0.9371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0867  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8825  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4199
   Biowin6 (MITI Non-Linear Model):   0.5003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4380
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.607 Pa (0.00455 mm Hg)
  Log Koa (Koawin est  ): 7.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E-006 
       Octanol/air (Koa) model:  1.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000179 
       Mackay model           :  0.000395 
       Octanol/air (Koa) model:  0.00138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1732 E-12 cm3/molecule-sec
      Half-Life =     1.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.29
      Log Koc:  1.684 

 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: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.315E+004  hours   (1381 days)
    Half-Life from Model Lake : 3.617E+005  hours   (1.507E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.369           35.8         1000       
   Water     26.5            360          1000       
   Soil      73.1            720          1000       
   Sediment  0.0764          3.24e+003    0          
     Persistence Time: 631 hr




                    

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