N-Hydroxysuccinimide C4H5NO3 structure

C4H5NO3 structure
Molecular Formula C4H5NO3
Average mass 115.087 Da
Density 1.6±0.1 g/cm3
Boiling Point 262.4±23.0 °C at 760 mmHg
Flash Point 112.5±22.6 °C
Molar Refractivity 23.9±0.3 cm3
Polarizability 9.5±0.5 10-24cm3
Surface Tension 88.9±3.0 dyne/cm
Molar Volume 69.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details
      White Crystalline Powder Novochemy
      [NC-44246]
    • Stability:

      Stable. Incompatible with strong oxidizing agents, acid chlorides, acid anhydrides,strong bases. Protect from moisture. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      [NC-44246]
      20/21/36/37/39 Novochemy
      [NC-44246]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10312
      GHS07 Biosynth Q-201468
      GHS07; GHS09 Novochemy
      [NC-44246]
      H315; H319; H335 Biosynth Q-201468
      H332; H403 Novochemy
      [NC-44246]
      Irritant/Hygroscopic/Moisture Sensitive/Store under Argon SynQuest 4H48-1-M9, 63354
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-44246]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201468
      R36/37/38 SynQuest 4H48-1-M9
      R52/294 Novochemy
      [NC-44246]
      S3/7,S22,S24/25,S26,S36/37/39,S45 SynQuest 4H48-1-M9
      Warning Biosynth Q-201468
      Warning Novochemy
      [NC-44246]
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 262.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.1±6.0 kJ/mol
Flash Point: 112.5±22.6 °C
Index of Refraction: 1.600
Molar Refractivity: 23.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.00
ACD/LogD (pH 5.5): -1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.19
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.46
Polar Surface Area: 58 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 88.9±3.0 dyne/cm
Molar Volume: 69.8±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) = -2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 353.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): 128.02 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.89E-007 (Modified Grain method)
 Subcooled liquid VP: 4.16E-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: -2.01 (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 : 5.08E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.891E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -2.01 (KowWin est)
 Log Kaw used: -8.683 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.673
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6928
 Biowin2 (Non-Linear Model) : 0.7981
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9448 (weeks )
 Biowin4 (Primary Survey Model) : 3.6817 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4092
 Biowin6 (MITI Non-Linear Model): 0.4198
 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): 0.000555 Pa (4.16E-006 mm Hg)
 Log Koa (Koawin est ): 6.673
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00541 
 Octanol/air (Koa) model: 1.16E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.163 
 Mackay model : 0.302 
 Octanol/air (Koa) model: 9.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.4969 E-12 cm3/molecule-sec
 Half-Life = 0.578 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.939 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.233 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9.475
 Log Koc: 0.977 

 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: -2.01 (estimated)

 Volatilization from Water:
 Henry LC: 5.08E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.236E+007 hours (5.152E+005 days)
 Half-Life from Model Lake : 1.349E+008 hours (5.62E+006 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 0.00146 13.9 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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