ChemSpider 2D Image | 2-Acetoxybiphenyl | C14H12O2

2-Acetoxybiphenyl

  • Molecular FormulaC14H12O2
  • Average mass212.244 Da
  • Monoisotopic mass212.083725 Da
  • ChemSpider ID202898

More details:

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

[1,1'-Biphenyl]-2-ol, acetate [ACD/Index Name]
1VOR BR [WLN]
2-Acetoxybiphenyl
2-Biphenylol acetate
2-Biphenylol, acetate
2-Biphenylyl acetate [ACD/IUPAC Name]
2-Biphenylyl-acetat [German] [ACD/IUPAC Name]
3271-80-5 [RN]
Acétate de 2-biphénylyle [French] [ACD/IUPAC Name]
(2-phenylphenyl) acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_002970 [DBID]
NSC30651 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 341.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 118.0±11.0 °C
Index of Refraction: 1.560
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 247.20
ACD/KOC (pH 5.5): 1796.99
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 247.20
ACD/KOC (pH 7.4): 1796.99
Polar Surface Area: 26 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 192.3±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000321 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):  51.7
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.997E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -3.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9488
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8923  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7754  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4988
   Biowin6 (MITI Non-Linear Model):   0.4863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2877
 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):  0.0428 Pa (0.000321 mm Hg)
  Log Koa (Koawin est  ): 7.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E-005 
       Octanol/air (Koa) model:  2.7E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00253 
       Mackay model           :  0.00558 
       Octanol/air (Koa) model:  0.000216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9176 E-12 cm3/molecule-sec
      Half-Life =     1.807 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00405 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2796
      Log Koc:  3.446 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.882 (BCF = 76.28)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      172.8  hours   (7.199 days)
    Half-Life from Model Lake :       2007  hours   (83.62 days)

 Removal In Wastewater Treatment:
    Total removal:              10.29  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.87  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.61            43.4         1000       
   Water     24              360          1000       
   Soil      72.6            720          1000       
   Sediment  0.788           3.24e+003    0          
     Persistence Time: 480 hr

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