ChemSpider 2D Image | 4,4'-Diacetylbiphenyl | C16H14O2

4,4'-Diacetylbiphenyl

  • Molecular FormulaC16H14O2
  • Average mass238.281 Da
  • Monoisotopic mass238.099380 Da
  • ChemSpider ID266507

More details:

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

1-(4'-Acetyl[1,1'-biphenyl]-4-yl)ethanone
1,1'-(4,4'-Biphenyldiyl)diethanon [German] [ACD/IUPAC Name]
1,1'-(4,4'-Biphenyldiyl)diethanone [ACD/IUPAC Name]
1,1'-(4,4'-Biphényldiyl)diéthanone [French] [ACD/IUPAC Name]
1,1'-biphenyl-4,4'-diyldiethanone
4,4'-Diacetyl biphenyl
4,4'-Diacetylbiphenyl
787-69-9 [RN]
Ethanone, 1,1'-[1,1'-biphenyl]-4,4'-diylbis- [ACD/Index Name]
MFCD00017248 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

225258_ALDRICH [DBID]
AGN-PC-0JOMJL [DBID]
BIM-0004844.P001 [DBID]
BR-46122 [DBID]
CBMicro_005093 [DBID]
CCRIS 4693 [DBID]
Maybridge1_002089 [DBID]
NSC179421 [DBID]
ST089093 [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: 386.5±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 144.9±17.9 °C
Index of Refraction: 1.565
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 199.14
ACD/KOC (pH 5.5): 1539.37
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 199.14
ACD/KOC (pH 7.4): 1539.37
Polar Surface Area: 34 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 217.8±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-006  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  59.62
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  137.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-009  atm-m3/mole
   Group Method:   1.77E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.478E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -7.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6478
   Biowin2 (Non-Linear Model)     :   0.2174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6276  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3053
   Biowin6 (MITI Non-Linear Model):   0.1562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8703
 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):  0.00411 Pa (3.08E-005 mm Hg)
  Log Koa (Koawin est  ): 10.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000731 
       Octanol/air (Koa) model:  0.00578 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0257 
       Mackay model           :  0.0552 
       Octanol/air (Koa) model:  0.316 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3798 E-12 cm3/molecule-sec
      Half-Life =     1.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0405 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  487.2
      Log Koc:  2.688 

 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 = 0.861 (BCF = 7.261)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.106E+005  hours   (2.128E+004 days)
    Half-Life from Model Lake :  5.57E+006  hours   (2.321E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.0136          40.2         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.373           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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