ChemSpider 2D Image | MBS | C15H10N2O6

MBS

  • Molecular FormulaC15H10N2O6
  • Average mass314.250 Da
  • Monoisotopic mass314.053894 Da
  • ChemSpider ID84714

More details:

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

1-(3-(((2,5-Dioxopyrrolidinyl)oxy)carbonyl)phenyl)-1H-pyrrole-2,5-dione
1-(3-{[(2,5-Dioxo-1-pyrrolidinyl)oxy]carbonyl}phenyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-(3-{[(2,5-Dioxo-1-pyrrolidinyl)oxy]carbonyl}phenyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-(3-{[(2,5-Dioxo-1-pyrrolidinyl)oxy]carbonyl}phényl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1-(3-{[(2,5-Dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-1H-pyrrole-2,5-dione
1H-Pyrrole-2,5-dione, 1-[3-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]phenyl]- [ACD/Index Name]
2,5-Dioxopyrrolidin-1-yl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate
261-368-8 [EINECS]
3-Maleimidobenzoic acid succinimidyl ester
58626-38-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1505254 [DBID]
63173_FLUKA [DBID]
CCRIS 4693 [DBID]
M2786_SIGMA [DBID]
M8759_SIGMA [DBID]
NSC294786 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 524.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 271.0±30.7 °C
Index of Refraction: 1.678
Molar Refractivity: 74.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.18
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.53
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.53
Polar Surface Area: 101 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 80.3±5.0 dyne/cm
Molar Volume: 197.1±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) =  -1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-014  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  1.672e+004
       log Kow used: -1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.582E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.79  (KowWin est)
  Log Kaw used:  -15.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5979
   Biowin2 (Non-Linear Model)     :   0.1894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1381
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0673
 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):  2.32E-009 Pa (1.74E-011 mm Hg)
  Log Koa (Koawin est  ): 14.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+003 
       Octanol/air (Koa) model:  39 
   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 =  25.9865 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.939 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  718.7
      Log Koc:  2.857 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.901E+004  L/mol-sec
  Kb Half-Life at pH 8:      36.458  seconds
  Kb Half-Life at pH 7:       6.076  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.152E+014  hours   (1.73E+013 days)
    Half-Life from Model Lake : 4.529E+015  hours   (1.887E+014 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       3.39e-006       9.29         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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