ChemSpider 2D Image | 1-(4-Biphenylyl)-1H-pyrrole-2,5-dione | C16H11NO2

1-(4-Biphenylyl)-1H-pyrrole-2,5-dione

  • Molecular FormulaC16H11NO2
  • Average mass249.264 Da
  • Monoisotopic mass249.078979 Da
  • ChemSpider ID39034

More details:






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

1-(4-Biphenylyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-(4-Biphenylyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-(4-Biphénylyl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1-(biphenyl-4-yl)-1H-pyrrole-2,5-dione
1-[1,1'-biphenyl]-4-yl-1H-pyrrole-2,5-dione
1H-Pyrrole-2,5-dione, 1-[1,1'-biphenyl]-4-yl- [ACD/Index Name]
1-(4-PHENYLPHENYL)PYRROLE-2,5-DIONE
1-(Biphenyl)-1H-pyrrole-2,5-dione
1H-Pyrrole-2,5-dione, 1-(1,1'-biphenyl)-4-yl-
4-21-00-04634 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-02979 [DBID]
BRN 0183921 [DBID]
CBDivE_004932 [DBID]
Maybridge3_004857 [DBID]
ZINC00186459 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 433.7±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 203.4±15.2 °C
Index of Refraction: 1.645
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.88
ACD/KOC (pH 5.5): 451.43
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.88
ACD/KOC (pH 7.4): 451.43
Polar Surface Area: 37 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 195.5±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-010  (Modified Grain method)
    Subcooled liquid VP: 6.43E-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):  130.6
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.969E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -6.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7570
   Biowin2 (Non-Linear Model)     :   0.7804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0569
   Biowin6 (MITI Non-Linear Model):   0.0284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0483
 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):  8.57E-006 Pa (6.43E-008 mm Hg)
  Log Koa (Koawin est  ): 9.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.35 
       Octanol/air (Koa) model:  0.00107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.0791 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5137 E-12 cm3/molecule-sec
      Half-Life =     0.737 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.844 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1395
      Log Koc:  3.145 

 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 = 1.340 (BCF = 21.86)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.698E+005  hours   (1.541E+004 days)
    Half-Life from Model Lake : 4.034E+006  hours   (1.681E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.18            15.9         1000       
   Water     16.7            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.182           8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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