ChemSpider 2D Image | 2-Biphenylenyl(phenyl)methanone | C19H12O

2-Biphenylenyl(phenyl)methanone

  • Molecular FormulaC19H12O
  • Average mass256.298 Da
  • Monoisotopic mass256.088806 Da
  • ChemSpider ID253202

More details:

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

2-Biphenylenyl(phenyl)methanon [German] [ACD/IUPAC Name]
2-Biphenylenyl(phenyl)methanone [ACD/IUPAC Name]
2-Biphénylényl(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, 2-biphenylenylphenyl- [ACD/Index Name]
24926-91-8 [RN]
25069-81-2 [RN]
BIPHENYLEN-2-YL(PHENYL)METHANONE

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

NSC146593 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 426.9±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 189.3±15.1 °C
Index of Refraction: 1.756
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1300.80
ACD/KOC (pH 5.5): 5898.62
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1300.80
ACD/KOC (pH 7.4): 5898.62
Polar Surface Area: 17 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 206.0±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-006  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  1.574
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.464E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -5.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7604
   Biowin2 (Non-Linear Model)     :   0.6716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1599
   Biowin6 (MITI Non-Linear Model):   0.0535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4171
 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):  0.00232 Pa (1.74E-005 mm Hg)
  Log Koa (Koawin est  ): 10.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.0113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0446 
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  0.475 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.0222 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.980 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.009998 E-17 cm3/molecule-sec
      Half-Life =     0.044 Days (at 7E11 mol/cm3)
      Half-Life =      1.057 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.07E+004
      Log Koc:  4.610 

 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 = 2.194 (BCF = 156.4)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.493E+004  hours   (1039 days)
    Half-Life from Model Lake : 2.721E+005  hours   (1.134E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0224          0.687        1000       
   Water     12.6            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  20.8            8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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