ChemSpider 2D Image | N-(2-HYDROXYETHYL)SUCCINIMIDE | C6H9NO3

N-(2-HYDROXYETHYL)SUCCINIMIDE

  • Molecular FormulaC6H9NO3
  • Average mass143.141 Da
  • Monoisotopic mass143.058243 Da
  • ChemSpider ID206268

More details:

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

1-(2-Hydroxyethyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(2-Hydroxyethyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(2-Hydroxyéthyl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(2-hydroxyethyl)pyrrolidine-2,5-dione
18190-44-8 [RN]
2,5-Pyrrolidinedione, 1-(2-hydroxyethyl)- [ACD/Index Name]
N-(2-HYDROXYETHYL)SUCCINIMIDE
N-[2-Hydroxyethyl]succinimide
[18190-44-8] [RN]
1-(2-Hydroxy-ethyl)-pyrrolidine-2,5-dione
More...

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

MFCD00078332 [DBID]
444073_ALDRICH [DBID]
NSC38747 [DBID]
NSC50940 [DBID]
ZINC01670883 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 351.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.1±6.0 kJ/mol
Flash Point: 166.6±23.2 °C
Index of Refraction: 1.527
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.58
ACD/LogD (pH 5.5): -0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.74
ACD/LogD (pH 7.4): -0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.74
Polar Surface Area: 58 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 107.9±3.0 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) =  -1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.57E-006 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: -1.61 (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 :   2.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.072E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.61  (KowWin est)
  Log Kaw used:  -9.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8381
   Biowin2 (Non-Linear Model)     :   0.8903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0428  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7707  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5857
   Biowin6 (MITI Non-Linear Model):   0.6747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7808
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000209 Pa (1.57E-006 mm Hg)
  Log Koa (Koawin est  ): 8.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  5.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.341 
       Mackay model           :  0.534 
       Octanol/air (Koa) model:  0.00435 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3679 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.438 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.594E+008  hours   (1.081E+007 days)
    Half-Life from Model Lake :  2.83E+009  hours   (1.179E+008 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       0.000102        9.38         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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