ChemSpider 2D Image | SPDPH | C18H23N3O5S2

SPDPH

  • Molecular FormulaC18H23N3O5S2
  • Average mass425.522 Da
  • Monoisotopic mass425.107910 Da
  • ChemSpider ID138854

More details:

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

158913-22-5 [RN]
MFCD00083163
N-{6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl}-3-(2-pyridinyldisulfanyl)propanamid [German] [ACD/IUPAC Name]
N-{6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl}-3-(2-pyridinyldisulfanyl)propanamide [ACD/IUPAC Name]
N-{6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl}-3-(2-pyridinyldisulfanyl)propanamide [French] [ACD/IUPAC Name]
N-Succinimydyl-(3-(2-Pyridyldithio)propionate) Hexanate
Propanamide, N-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-3-(2-pyridinyldithio)- [ACD/Index Name]
SPDPH
(2,5-dioxopyrrolidin-1-yl) 6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoate
[158913-22-5] [RN]
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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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.611
Molar Refractivity: 108.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.27
ACD/KOC (pH 5.5): 184.33
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.27
ACD/KOC (pH 7.4): 184.37
Polar Surface Area: 156 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 312.5±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-016  (Modified Grain method)
    Subcooled liquid VP: 4.36E-013 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):  137
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.578E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -16.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6005
   Biowin2 (Non-Linear Model)     :   0.1213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9904  (months      )
   Biowin4 (Primary Survey Model) :   3.4205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0424
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4695
 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):  5.81E-011 Pa (4.36E-013 mm Hg)
  Log Koa (Koawin est  ): 16.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.16E+004 
       Octanol/air (Koa) model:  5.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.9616 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.559 Min
   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    :  7.693E+004
      Log Koc:  4.886 

 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: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.587E+015  hours   (6.613E+013 days)
    Half-Life from Model Lake : 1.731E+016  hours   (7.214E+014 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       4.03e-005       0.885        1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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