ChemSpider 2D Image | 6-Hydroxy-1,2-dihydrocyclobuta[a]naphthalene-2-carboxylic acid | C13H10O3

6-Hydroxy-1,2-dihydrocyclobuta[a]naphthalene-2-carboxylic acid

  • Molecular FormulaC13H10O3
  • Average mass214.217 Da
  • Monoisotopic mass214.062988 Da
  • ChemSpider ID115395

More details:

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

6-Hydroxy-1,2-dihydrocyclobuta[a]naphthalene-2-carboxylic acid [ACD/IUPAC Name]
6-Hydroxy-1,2-dihydrocyclobuta[a]naphthalin-2-carbonsäure [German] [ACD/IUPAC Name]
Acide 6-hydroxy-1,2-dihydrocyclobuta[a]naphtalène-2-carboxylique [French] [ACD/IUPAC Name]
Cyclobuta[a]naphthalene-2-carboxylic acid, 1,2-dihydro-6-hydroxy- [ACD/Index Name]
125363-72-6 [RN]
6-hydroxy-1,2-dihydrocyclobuta(a)naphthalene-2-carboxylic acid
6-HYDROXY-1H,2H-CYCLOBUTA[A]NAPHTHALENE-2-CARBOXYLIC ACID
6-OH-Dcnc

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

Density: 1.5±0.1 g/cm3
Boiling Point: 499.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 270.1±25.2 °C
Index of Refraction: 1.756
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.84
ACD/KOC (pH 5.5): 21.31
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 78.1±3.0 dyne/cm
Molar Volume: 145.6±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-008  (Modified Grain method)
    Subcooled liquid VP: 1.89E-006 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):  2628
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1514.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.615E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -11.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9434
   Biowin2 (Non-Linear Model)     :   0.9354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9971  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8269  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2959
   Biowin6 (MITI Non-Linear Model):   0.2146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4233
 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):  0.000252 Pa (1.89E-006 mm Hg)
  Log Koa (Koawin est  ): 13.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  8.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.301 
       Mackay model           :  0.488 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.4828 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  886.6
      Log Koc:  2.948 

 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: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.913E+009  hours   (1.63E+008 days)
    Half-Life from Model Lake : 4.269E+010  hours   (1.779E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       6.12e-006       1.27         1000       
   Water     18.7            360          1000       
   Soil      81.1            720          1000       
   Sediment  0.128           3.24e+003    0          
     Persistence Time: 752 hr

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