ChemSpider 2D Image | (2'-Chloro-3-biphenylyl)methanol | C13H11ClO

(2'-Chloro-3-biphenylyl)methanol

  • Molecular FormulaC13H11ClO
  • Average mass218.679 Da
  • Monoisotopic mass218.049850 Da
  • ChemSpider ID1162974

More details:

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

(2'-Chlor-3-biphenylyl)methanol [German] [ACD/IUPAC Name]
(2'-Chloro-3-biphenylyl)methanol [ACD/IUPAC Name]
(2'-Chloro-3-biphénylyl)méthanol [French] [ACD/IUPAC Name]
[1,1'-Biphenyl]-3-methanol, 2'-chloro- [ACD/Index Name]
(2'-Chloro-[1,1'-biphenyl]-3-yl)methanol
(2'-Chlorobiphenyl-3-yl)-methanol
[1,1'-BIPHENYL]-3-METHANOL,2'-CHLORO-
[773872-81-4] [RN]
3-(2-chlorophenyl)benzyl alcohol
5-ethoxybenzo[d]thiazol-2-amine
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: 346.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 163.6±22.3 °C
Index of Refraction: 1.605
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 183.66
ACD/KOC (pH 5.5): 1452.73
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 183.66
ACD/KOC (pH 7.4): 1452.73
Polar Surface Area: 20 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 180.5±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-007  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  119.8
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-008  atm-m3/mole
   Group Method:   3.15E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.535E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -6.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6197
   Biowin2 (Non-Linear Model)     :   0.2701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2389
   Biowin6 (MITI Non-Linear Model):   0.1028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2042
 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):  0.000397 Pa (2.98E-006 mm Hg)
  Log Koa (Koawin est  ): 9.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00755 
       Octanol/air (Koa) model:  0.00146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.214 
       Mackay model           :  0.377 
       Octanol/air (Koa) model:  0.105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5996 E-12 cm3/molecule-sec
      Half-Life =     1.009 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  978.2
      Log Koc:  2.990 

 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 = 1.333 (BCF = 21.51)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.749E+005  hours   (1.145E+004 days)
    Half-Life from Model Lake : 2.999E+006  hours   (1.249E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.0288          24.2         1000       
   Water     11.9            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.82            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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