2,4-Oxazolidinedione C3H3NO3 structure

C3H3NO3 structure
Molecular Formula C3H3NO3
Average mass 101.061 Da
Density 1.5±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 19.0±0.3 cm3
Polarizability 7.6±0.5 10-24cm3
Surface Tension 46.3±3.0 dyne/cm
Molar Volume 68.8±3.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-42085]
    • Safety:

      20/21/22 Novochemy
      [NC-42085]
      20/21/36/37/39 Novochemy
      [NC-42085]
      GHS07; GHS09 Novochemy
      [NC-42085]
      H332; H403 Novochemy
      [NC-42085]
      IRRITANT Matrix Scientific 094005
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-42085]
      R52/501 Novochemy
      [NC-42085]
      Warning Novochemy
      [NC-42085]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.466
Molar Refractivity: 19.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.89
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.77
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 55 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 68.8±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) = -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 349.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): 122.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.48E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000139 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): 4.511e+005
 log Kow used: -0.69 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.4347e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.78E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.363E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.69 (KowWin est)
 Log Kaw used: -4.709 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.019
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6994
 Biowin2 (Non-Linear Model) : 0.8283
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9758 (weeks )
 Biowin4 (Primary Survey Model) : 3.7019 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4312
 Biowin6 (MITI Non-Linear Model): 0.4612
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7161
 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): 0.0185 Pa (0.000139 mm Hg)
 Log Koa (Koawin est ): 4.019
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000162 
 Octanol/air (Koa) model: 2.56E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00581 
 Mackay model : 0.0128 
 Octanol/air (Koa) model: 2.05E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.8519 E-12 cm3/molecule-sec
 Half-Life = 2.204 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 26.454 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0093 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.432
 Log Koc: 0.536 

 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: -0.69 (estimated)

 Volatilization from Water:
 Henry LC: 4.78E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1232 hours (51.35 days)
 Half-Life from Model Lake : 1.353E+004 hours (563.7 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.18 52.9 1000 
 Water 44.7 360 1000 
 Soil 52 720 1000 
 Sediment 0.082 3.24e+003 0 
 Persistence Time: 393 hr




 

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