ChemSpider 2D Image | 1-({4-Methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl}oxy)-2,5-pyrrolidinedione | C15H17N3O6S2

1-({4-Methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl}oxy)-2,5-pyrrolidinedione

  • Molecular FormulaC15H17N3O6S2
  • Average mass399.442 Da
  • Monoisotopic mass399.055878 Da
  • ChemSpider ID11380116

More details:

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

1-({4-Methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl}oxy)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-({4-Methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl}oxy)-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-({4-Méthyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl}oxy)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-[[4-methyl-4-[(5-nitro-2-pyridinyl)dithio]-1-oxopentyl]oxy]- [ACD/Index Name]
2,5-dioxopyrrolidin-1-yl 4-methyl-4-((5-nitropyridin-2-yl)disulfanyl)pentanoate
2,5-dioxopyrrolidin-1-yl 4-methyl-4-[(5-nitropyridin-2-yl)disulfanyl]pentanoate
663598-98-9 [RN]
MFCD20228009
NO2-SPDMV

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

    Density: 1.5±0.0 g/cm3
    Boiling Point: 550.7±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±0.0 kJ/mol
    Flash Point: 286.9±0.0 °C
    Index of Refraction: 1.633
    Molar Refractivity: 96.9±0.0 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.41
    ACD/KOC (pH 5.5): 198.79
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 11.41
    ACD/KOC (pH 7.4): 198.79
    Polar Surface Area: 173 Å2
    Polarizability: 38.4±0.0 10-24cm3
    Surface Tension: 72.3±0.0 dyne/cm
    Molar Volume: 271.2±0.0 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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-013  (Modified Grain method)
    Subcooled liquid VP: 8.61E-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):  383.3
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2238.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.359E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -12.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0862
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7206  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9909  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4659
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2954
 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):  1.15E-008 Pa (8.61E-011 mm Hg)
  Log Koa (Koawin est  ): 13.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  261 
       Octanol/air (Koa) model:  3.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.8988 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4402
      Log Koc:  3.644 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.047E+003  L/mol-sec
  Kb Half-Life at pH 8:       1.639  minutes
  Kb Half-Life at pH 7:      16.392  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.723E+011  hours   (7.181E+009 days)
    Half-Life from Model Lake :  1.88E+012  hours   (7.833E+010 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       0.00104         1.04         1000       
   Water     51.1            4.32e+003    1000       
   Soil      48.8            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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