ChemSpider 2D Image | 4-(4'-Bromo-4-biphenylyl)-2,4-dioxobutanoic acid | C16H11BrO4

4-(4'-Bromo-4-biphenylyl)-2,4-dioxobutanoic acid

  • Molecular FormulaC16H11BrO4
  • Average mass347.160 Da
  • Monoisotopic mass345.984070 Da
  • ChemSpider ID118232

More details:

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

[1,1'-Biphenyl]-4-butanoic acid, 4'-bromo-α,γ-dioxo- [ACD/Index Name]
4-(4'-Brom-4-biphenylyl)-2,4-dioxobutansäure [German] [ACD/IUPAC Name]
4-(4'-Bromo-4-biphenylyl)-2,4-dioxobutanoic acid [ACD/IUPAC Name]
4-(4'-bromobiphenyl-4-yl)-2,4-dioxobutanoic acid
Acide 4-(4'-bromo-4-biphénylyl)-2,4-dioxobutanoïque [French] [ACD/IUPAC Name]
(1,1'-Biphenyl)-4-butanoic acid, 4'-bromo-α,γ-dioxo-
4-(4'-bromo(1,1'-biphenyl)-4-yl)-2,4-dioxobutanoic acid
4-(4'-Bromo-[1,1'-biphenyl]-4-yl)-2,4-dioxobutanoic acid
4-(4'-Bromo-biphenyl-4-yl)-2,4-dioxo-butyric acid
4-Bbdb
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 509.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 262.1±25.9 °C
Index of Refraction: 1.616
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 227.2±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-009  (Modified Grain method)
    Subcooled liquid VP: 9.83E-008 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):  191
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.88E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.157E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -12.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5514
   Biowin2 (Non-Linear Model)     :   0.0320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6381  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5567  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2602
   Biowin6 (MITI Non-Linear Model):   0.0669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1065
 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):  1.31E-005 Pa (9.83E-008 mm Hg)
  Log Koa (Koawin est  ): 14.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.229 
       Octanol/air (Koa) model:  120 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2913 E-12 cm3/molecule-sec
      Half-Life =     2.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.13
      Log Koc:  1.725 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.228E+011  hours   (5.119E+009 days)
    Half-Life from Model Lake :  1.34E+012  hours   (5.584E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       1.02e-006       59.8         1000       
   Water     19              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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