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ChemSpider 2D Image | disuccinimidyl succinate | C12H12N2O8

disuccinimidyl succinate

  • Molecular FormulaC12H12N2O8
  • Average mass312.232 Da
  • Monoisotopic mass312.059357 Da
  • ChemSpider ID141987

More details:






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

1-({4-[(2,5-dioxo-1-pyrrolidinyl)oxy]-4-oxobutanoyl}oxy)-2,5-pyrrolidinedione
1,1'-[(1,4-Dioxo-1,4-butandiyl)bis(oxy)]di(2,5-pyrrolidindion) [German] [ACD/IUPAC Name]
1,1'-[(1,4-Dioxo-1,4-butanediyl)bis(oxy)]di(2,5-pyrrolidinedione) [ACD/IUPAC Name]
1,1'-[(1,4-Dioxo-1,4-butanediyl)bis(oxy)]di(2,5-pyrrolidinedione) [French] [ACD/IUPAC Name]
1,1'-[(1,4-Dioxobutane-1,4-diyl)bis(oxy)]dipyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1,1'-((1,4-dioxo-1,4-butanediyl)bis(oxy))bis-
2,5-Pyrrolidinedione, 1,1'-[(1,4-dioxo-1,4-butanediyl)bis(oxy)]bis- [ACD/Index Name]
30364-60-4 [RN]
Bis(2,5-dioxopyrrolidin-1-yl) succinate
disuccinimidyl succinate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-43204]
    • Safety:

      20/21/22 Novochemy [NC-43204]
      20/21/36/37/39 Novochemy [NC-43204]
      GHS07; GHS09 Novochemy [NC-43204]
      H332; H403 Novochemy [NC-43204]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-43204]
      Warning Novochemy [NC-43204]
      Xn Novochemy [NC-43204]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 471.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 239.0±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 65.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -3.52
ACD/LogD (pH 5.5): -2.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.70
ACD/LogD (pH 7.4): -2.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.70
Polar Surface Area: 127 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 73.5±5.0 dyne/cm
Molar Volume: 196.8±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) =  -4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-013  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  1e+006
       log Kow used: -4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.991E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.61  (KowWin est)
  Log Kaw used:  -17.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5989
   Biowin2 (Non-Linear Model)     :   0.1939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0390
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4080
 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):  2.8E-008 Pa (2.1E-010 mm Hg)
  Log Koa (Koawin est  ): 12.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  107 
       Octanol/air (Koa) model:  1.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7061 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.404 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    :  131.9
      Log Koc:  2.120 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.004E+004  L/mol-sec
  Kb Half-Life at pH 8:       1.150  minutes
  Kb Half-Life at pH 7:      11.503  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.343E+015  hours   (3.476E+014 days)
    Half-Life from Model Lake : 9.102E+016  hours   (3.792E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.25e-008       6.81         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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