ChemSpider 2D Image | 1-((4-Hydroxy-3-iodo-5-nitrophenyl)acetoxy)-2,5-pyrrolidinedione | C12H9IN2O7

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

  • Molecular FormulaC12H9IN2O7
  • Average mass420.113 Da
  • Monoisotopic mass419.945435 Da
  • ChemSpider ID542208

More details:

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

1-((4-Hydroxy-3-iodo-5-nitrophenyl)acetoxy)-2,5-pyrrolidinedione
1-((4-hydroxy-5-iodo-3-nitrophenyl)acetoxy)pyrrolidine-2,5-dione
1-([(4-Hydroxy-3-iodo-5-nitrophenyl)acetyl]oxy)-2,5-pyrrolidinedione
1-[2-(4-Hydroxy-3-iod-5-nitrophenyl)acetoxy]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-[2-(4-Hydroxy-3-iodo-5-nitrophenyl)acetoxy]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-[2-(4-Hydroxy-3-iodo-5-nitrophényl)acétoxy]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]oxy]- [ACD/Index Name]
[2,5-bis(oxidanylidene)pyrrolidin-1-yl] 2-(3-iodanyl-5-nitro-4-oxidanyl-phenyl)ethanoate
1-((4-hydroxy-3-iodo-5-nitrophenyl)acetoxy)pyrrolidine-2,5-dione
1-[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetoxy]pyrrolidine-2,5-dione
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.1±0.1 g/cm3
Boiling Point: 480.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 244.2±31.5 °C
Index of Refraction: 1.712
Molar Refractivity: 78.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 2.40
ACD/KOC (pH 5.5): 48.01
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.01
Polar Surface Area: 130 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 91.0±5.0 dyne/cm
Molar Volume: 201.7±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-013  (Modified Grain method)
    Subcooled liquid VP: 3.05E-011 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):  633.9
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  427.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -11.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3456
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0378  (months      )
   Biowin4 (Primary Survey Model) :   2.9773  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0449
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1501
 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):  4.07E-009 Pa (3.05E-011 mm Hg)
  Log Koa (Koawin est  ): 12.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  738 
       Octanol/air (Koa) model:  0.334 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0547 E-12 cm3/molecule-sec
      Half-Life =     0.561 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  437.5
      Log Koc:  2.641 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.494E+010  hours   (6.227E+008 days)
    Half-Life from Model Lake :  1.63E+011  hours   (6.793E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0393          13.5         1000       
   Water     46.8            1.44e+003    1000       
   Soil      53.1            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site


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