ChemSpider 2D Image | 1-(1-Oxo-3-(2-pyridinyldithio)butoxy)-2,5-pyrrolidinedione | C13H14N2O4S2

1-(1-Oxo-3-(2-pyridinyldithio)butoxy)-2,5-pyrrolidinedione

  • Molecular FormulaC13H14N2O4S2
  • Average mass326.391 Da
  • Monoisotopic mass326.039490 Da
  • ChemSpider ID114710

More details:

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

1-(1-Oxo-3-(2-pyridinyldithio)butoxy)-2,5-pyrrolidinedione
1-{[3-(2-Pyridinyldisulfanyl)butanoyl]oxy}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-{[3-(2-Pyridinyldisulfanyl)butanoyl]oxy}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-{[3-(2-Pyridinyldisulfanyl)butanoyl]oxy}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
107348-47-0 [RN]
2,5-dioxopyrrolidin-1-yl 3-(pyridin-2-yldisulfanyl)butanoate
2,5-Pyrrolidinedione, 1-(1-oxo-3-(2-pyridinyldithio)butoxy)-
2,5-Pyrrolidinedione, 1-[1-oxo-3-(2-pyridinyldithio)butoxy]- [ACD/Index Name]
MFCD28398150
N-succinimidyl-3-(2-pyridyldithio)butyrate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 468.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.3±31.5 °C
    Index of Refraction: 1.635
    Molar Refractivity: 81.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.34
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 11.22
    ACD/KOC (pH 5.5): 196.46
    ACD/LogD (pH 7.4): 1.68
    ACD/BCF (pH 7.4): 11.23
    ACD/KOC (pH 7.4): 196.49
    Polar Surface Area: 127 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 68.5±5.0 dyne/cm
    Molar Volume: 227.8±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-011  (Modified Grain method)
    Subcooled liquid VP: 7.1E-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):  573.7
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.990E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -10.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4376
   Biowin2 (Non-Linear Model)     :   0.0368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2209
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6360
 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):  9.47E-007 Pa (7.1E-009 mm Hg)
  Log Koa (Koawin est  ): 10.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17 
       Octanol/air (Koa) model:  0.00426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.0181 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.059 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1410
      Log Koc:  3.149 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.895E+003  L/mol-sec
  Kb Half-Life at pH 8:       6.096  minutes
  Kb Half-Life at pH 7:       1.016  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.084E+009  hours   (4.516E+007 days)
    Half-Life from Model Lake : 1.182E+010  hours   (4.926E+008 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       0.00243         0.969        1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 959 hr

    Click to predict properties on the Chemicalize site


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