ChemSpider 2D Image | 2'-Chloro-3-biphenylol | C12H9ClO

2'-Chloro-3-biphenylol

  • Molecular FormulaC12H9ClO
  • Average mass204.652 Da
  • Monoisotopic mass204.034195 Da
  • ChemSpider ID10804369

More details:

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

[1,1'-Biphenyl]-3-ol, 2'-chloro- [ACD/Index Name]
2'-Chlor-3-biphenylol [German] [ACD/IUPAC Name]
2'-Chloro-3-biphenylol [ACD/IUPAC Name]
2'-Chloro-3-biphénylol [French] [ACD/IUPAC Name]
2'-Chlorobiphenyl-3-ol
149950-34-5 [RN]
2`-Chloro-[1,1`-biphenyl]-3-ol
2-chloro-[1,1-biphenyl]-3-ol
2'-Chloro[1,1'-biphenyl]-3-ol
2'-Chloro-[1,1'-biphenyl]-3-ol
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 344.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 162.3±23.2 °C
    Index of Refraction: 1.615
    Molar Refractivity: 57.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 458.39
    ACD/KOC (pH 5.5): 2795.78
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 455.21
    ACD/KOC (pH 7.4): 2776.42
    Polar Surface Area: 20 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 165.1±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-005  (Modified Grain method)
    Subcooled liquid VP: 7.13E-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):  70.52
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-008  atm-m3/mole
   Group Method:   4.45E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.086E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -5.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5835
   Biowin2 (Non-Linear Model)     :   0.2681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2394
   Biowin6 (MITI Non-Linear Model):   0.1041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2489
 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):  0.00951 Pa (7.13E-005 mm Hg)
  Log Koa (Koawin est  ): 9.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000316 
       Octanol/air (Koa) model:  0.00157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7870 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.674E+004
      Log Koc:  4.224 

 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 = 2.319 (BCF = 208.6)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.882E+004  hours   (784.3 days)
    Half-Life from Model Lake : 2.055E+005  hours   (8561 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.135           5.86         1000       
   Water     14.6            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  2.85            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement