ChemSpider 2D Image | Bicyclo[4.2.0]octa-1,3,5-trien-7-ol | C8H8O

Bicyclo[4.2.0]octa-1,3,5-trien-7-ol

  • Molecular FormulaC8H8O
  • Average mass120.148 Da
  • Monoisotopic mass120.057518 Da
  • ChemSpider ID488915

More details:

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

Bicyclo[4.2.0]octa-1,3,5-trien-7-ol [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5-trien-7-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5-trién-7-ol [French] [ACD/IUPAC Name]
178602-18-1 [RN]
1-HYDROXY-BENZOCYCLOBUTANE
1-Hydroxy-benzocyclobutene
1-HYDROXYBENZOCYCLOBUTENE
35447-99-5 [RN]
52665-62-0 [RN]
7-Hydroxybicyclo[4.2.0]octa-1,3,5-triene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 244.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 81.4±13.7 °C
Index of Refraction: 1.644
Molar Refractivity: 35.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.99
ACD/KOC (pH 5.5): 139.97
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.99
ACD/KOC (pH 7.4): 139.97
Polar Surface Area: 20 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 97.8±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0214  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.923e+004
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10686 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.759E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -5.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9037
   Biowin2 (Non-Linear Model)     :   0.9525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0188  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4832
   Biowin6 (MITI Non-Linear Model):   0.6636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4984
 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):  2.61 Pa (0.0196 mm Hg)
  Log Koa (Koawin est  ): 6.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  1.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.15E-005 
       Mackay model           :  9.18E-005 
       Octanol/air (Koa) model:  0.000125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6306 E-12 cm3/molecule-sec
      Half-Life =     1.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.01
      Log Koc:  1.432 

 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 = 0.406 (BCF = 2.549)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6056  hours   (252.3 days)
    Half-Life from Model Lake : 6.615E+004  hours   (2756 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.23            29.7         1000       
   Water     33.9            360          1000       
   Soil      64.8            720          1000       
   Sediment  0.0782          3.24e+003    0          
     Persistence Time: 494 hr

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