ChemSpider 2D Image | 1-[(4-Biphenylylcarbonyl)oxy]-2,5-pyrrolidinedione | C17H13NO4

1-[(4-Biphenylylcarbonyl)oxy]-2,5-pyrrolidinedione

  • Molecular FormulaC17H13NO4
  • Average mass295.289 Da
  • Monoisotopic mass295.084473 Da
  • ChemSpider ID596542

More details:

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

1-[(4-Biphenylylcarbonyl)oxy]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-[(4-Biphenylylcarbonyl)oxy]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-[(4-Biphénylylcarbonyl)oxy]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Dioxopyrrolidin-1-yl [1,1'-biphenyl]-4-carboxylate
2,5-Pyrrolidinedione, 1-[([1,1'-biphenyl]-4-ylcarbonyl)oxy]- [ACD/Index Name]
299969-20-3 [RN]
Biphenyl-4-carboxylic acid 2,5-dioxo-pyrrolidin-1-yl ester
(2,5-dioxopyrrolidin-1-yl) 4-phenylbenzoate
1-[([1,1'-biphenyl]-4-ylcarbonyl)oxy]-2,5-pyrrolidinedione
1-[(biphenyl-4-ylcarbonyl)oxy]pyrrolidine-2,5-dione
More...

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

A1386/0061945 [DBID]
AG-205/08995005 [DBID]
BAS 00065749 [DBID]
CBDivE_002214 [DBID]
ZINC00051436 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 464.4±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.7±26.8 °C
    Index of Refraction: 1.645
    Molar Refractivity: 78.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 47.74
    ACD/KOC (pH 5.5): 553.81
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.74
    ACD/KOC (pH 7.4): 553.81
    Polar Surface Area: 64 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 62.4±5.0 dyne/cm
    Molar Volume: 216.6±5.0 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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-011  (Modified Grain method)
    Subcooled liquid VP: 7.77E-009 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):  1554
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  296.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -8.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7351
   Biowin2 (Non-Linear Model)     :   0.6490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5686  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0530
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0446
 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):  1.04E-006 Pa (7.77E-009 mm Hg)
  Log Koa (Koawin est  ): 9.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9 
       Octanol/air (Koa) model:  0.00144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9721 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2902
      Log Koc:  3.463 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.046E+003  L/mol-sec
  Kb Half-Life at pH 8:       2.855  minutes
  Kb Half-Life at pH 7:      28.553  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.134 (BCF = 1.362)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.004E+007  hours   (8.351E+005 days)
    Half-Life from Model Lake : 2.186E+008  hours   (9.11E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0853          10.3         1000       
   Water     40.6            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 987 hr

    Click to predict properties on the Chemicalize site


    Advertisement