ChemSpider 2D Image | 1-((4-Hydroxy-3-nitrophenyl)acetoxy)-2,5-pyrrolidinedione | C12H10N2O7

1-((4-Hydroxy-3-nitrophenyl)acetoxy)-2,5-pyrrolidinedione

  • Molecular FormulaC12H10N2O7
  • Average mass294.217 Da
  • Monoisotopic mass294.048798 Da
  • ChemSpider ID112432

More details:






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

1-((4-Hydroxy-3-nitrophenyl)acetoxy)-2,5-pyrrolidinedione
1-((4-hydroxy-3-nitrophenyl)acetoxy)pyrrolidine-2,5-dione
1-([(4-Hydroxy-3-nitrophenyl)acetyl]oxy)-2,5-pyrrolidinedione
1-[2-(4-Hydroxy-3-nitrophenyl)acetoxy]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-[2-(4-Hydroxy-3-nitrophenyl)acetoxy]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-[2-(4-Hydroxy-3-nitrophényl)acétoxy]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(((4-hydroxy-3-nitrophenyl)acetyl)oxy)-
2,5-Pyrrolidinedione, 1-[[2-(4-hydroxy-3-nitrophenyl)acetyl]oxy]- [ACD/Index Name]
1-[[(4-hydroxy-3-nitrophenyl)acetyl]oxy]-2,5-pyrrolidinedione
1-[2-(4-hydroxy-3-nitrophenyl)acetoxy]pyrrolidine-2,5-dione
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 479.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 243.8±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 66.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.54
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.55
ACD/KOC (pH 5.5): 47.13
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.32
Polar Surface Area: 130 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 82.2±5.0 dyne/cm
Molar Volume: 182.3±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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-012  (Modified Grain method)
    Subcooled liquid VP: 7.07E-010 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):  1781
       log Kow used: -0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -10.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4729
   Biowin2 (Non-Linear Model)     :   0.1005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2781
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0546
 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):  9.43E-008 Pa (7.07E-010 mm Hg)
  Log Koa (Koawin est  ): 10.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.8 
       Octanol/air (Koa) model:  0.00536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.3 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2222 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  264.6
      Log Koc:  2.423 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.278E+004  L/mol-sec
  Kb Half-Life at pH 8:      30.423  seconds
  Kb Half-Life at pH 7:       5.070  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.903E+009  hours   (1.209E+008 days)
    Half-Life from Model Lake : 3.166E+010  hours   (1.319E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00881         11.1         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 968 hr




                    

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