ChemSpider 2D Image | 1-Biphenylenol | C12H8O

1-Biphenylenol

  • Molecular FormulaC12H8O
  • Average mass168.191 Da
  • Monoisotopic mass168.057510 Da
  • ChemSpider ID13521390

More details:

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

1-Biphenylenol [ACD/Index Name] [ACD/IUPAC Name]
1-Biphenylenol [German] [ACD/IUPAC Name]
1-Biphénylénol [French] [ACD/IUPAC Name]
biphenylen-1-ol
1078-07-5 [RN]
biphenylene, 4-hydroxy-
Hydroxybiphenylen
MFCD24714417

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

Density: 1.3±0.1 g/cm3
Boiling Point: 553.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.0±6.0 kJ/mol
Flash Point: 274.9±15.6 °C
Index of Refraction: 1.740
Molar Refractivity: 51.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.90
ACD/KOC (pH 5.5): 192.45
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.90
ACD/KOC (pH 7.4): 192.44
Polar Surface Area: 20 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 127.3±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-005  (Modified Grain method)
    Subcooled liquid VP: 5.39E-005 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):  394
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.584 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.853E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -3.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8262
   Biowin2 (Non-Linear Model)     :   0.8504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9874  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4162
   Biowin6 (MITI Non-Linear Model):   0.2449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4542
 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):  0.00719 Pa (5.39E-005 mm Hg)
  Log Koa (Koawin est  ): 6.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  3.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0149 
       Mackay model           :  0.0323 
       Octanol/air (Koa) model:  2.54E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.3817 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.962 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.430000 E-17 cm3/molecule-sec
      Half-Life =     0.472 Days (at 7E11 mol/cm3)
      Half-Life =     11.319 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  312.6
      Log Koc:  2.495 

 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 = 1.285 (BCF = 19.29)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      106.6  hours   (4.443 days)
    Half-Life from Model Lake :       1272  hours   (53 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.23  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0811          0.717        1000       
   Water     26.9            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.213           3.24e+003    0          
     Persistence Time: 439 hr

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