Succinimide C4H5NO2 structure

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C4H5NO2 structure
Molecular Formula C4H5NO2
Average mass 99.088 Da
Density 1.3±0.1 g/cm3
Boiling Point 288.0±9.0 °C at 760 mmHg
Flash Point 160.0±18.9 °C
Molar Refractivity 22.1±0.3 cm3
Polarizability 8.7±0.5 10-24cm3
Surface Tension 43.0±3.0 dyne/cm
Molar Volume 77.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      121-126 °C SynQuest
      125 °C TCI S0108
      121-126 °C Alfa Aesar
      120-126 °C Merck Millipore 1777, 807971
      126.5 °C Jean-Claude Bradley Open Melting Point Dataset 19459
      124 °C Jean-Claude Bradley Open Melting Point Dataset 8431
      121-126 °C Alfa Aesar A13503
      121-126 °C SynQuest 60829, 4H48-1-N0
      123-125 °C Oakwood 095806
      123-125 °C LabNetwork LN00194012
    • Experimental Boiling Point:

      287-288 °C Alfa Aesar
      287-288 °C Alfa Aesar A13503
      285-290 °C SynQuest 60829, 4H48-1-N0
      285-290 °C Oakwood 095806
      285-290 °C LabNetwork LN00194012
    • Experimental LogP:

      -1.184 Vitas-M STL163344
    • Experimental Flash Point:

      201 °C Alfa Aesar
      201 °C Alfa Aesar
      201 °F (93.8889 °C)
      Alfa Aesar A13503
      201 °C SynQuest 60829, 4H48-1-N0
      201 °C LabNetwork LN00194012
    • Experimental Gravity:

      1.41 g/mL Alfa Aesar A13503
      1.41 g/mL SynQuest 4H48-1-N0
    • Experimental Solubility:

      0.30 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      125 °C TCI
      125 °C TCI S0108
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13503
      Irritant SynQuest 4H48-1-N0, 60829
      R36/37/38 SynQuest 4H48-1-N0
      S22,S24/25,S26,S36/37/39,S45 SynQuest 4H48-1-N0
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13503
  • Gas Chromatography
    • Retention Index (Kovats):

      934 (estimated with error: 89) NIST Spectra mainlib_228398, replib_288405, replib_60615, replib_220883
    • Retention Index (Normal Alkane):

      2458 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 123568; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Prososki, R.A.; Etzel, M.R.; Rankin, S.A., Solvent type affects the number, distribution, and relative quantities of volatile compounds found in sweet whey powder, J. Dairy Sci., 90, 2007, 523-531.) NIST Spectra nist ri
    • Retention Index (Linear):

      2417 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 195 C; End time: 60 min; Start time: 5 min; CAS no: 123568; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Fung, P.K.; Kim, J.-S., Aroma impact components in commercial plain sufu, J. Agric. Food Chem., 53, 2005, 1684-1691.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 288.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 160.0±18.9 °C
Index of Refraction: 1.479
Molar Refractivity: 22.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.18
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.55
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.49
Polar Surface Area: 46 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 77.7±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) = -0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 365.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): 148.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000358 (Modified Grain method)
 MP (exp database): 126.5 deg C
 BP (exp database): 288 deg C
 VP (exp database): 7.50E-05 mm Hg at 25 deg C
 Subcooled liquid VP: 0.000757 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.272e+005
 log Kow used: -0.85 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.96e+005 mg/L (21 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 196000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.53E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.442E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.85 (KowWin est)
 Log Kaw used: -5.985 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.135
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7004
 Biowin2 (Non-Linear Model) : 0.8322
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9802 (weeks )
 Biowin4 (Primary Survey Model) : 3.7048 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4568
 Biowin6 (MITI Non-Linear Model): 0.5345
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5961
 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): 0.101 Pa (0.000757 mm Hg)
 Log Koa (Koawin est ): 5.135
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.97E-005 
 Octanol/air (Koa) model: 3.35E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00107 
 Mackay model : 0.00237 
 Octanol/air (Koa) model: 2.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.9969 E-12 cm3/molecule-sec
 Half-Life = 1.189 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.266 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00172 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.614
 Log Koc: 0.749 

 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: -0.85 (estimated)

 Volatilization from Water:
 Henry LC: 2.53E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.304E+004 hours (959.9 days)
 Half-Life from Model Lake : 2.514E+005 hours (1.047E+004 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 0.502 28.5 1000 
 Water 40.4 360 1000 
 Soil 59 720 1000 
 Sediment 0.0739 3.24e+003 0 
 Persistence Time: 520 hr




 

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