5-AMINOISOXAZOLE C3H4N2O structure

C3H4N2O structure
Molecular Formula C3H4N2O
Average mass 84.077 Da
Density 1.2±0.1 g/cm3
Boiling Point 234.7±13.0 °C at 760 mmHg
Flash Point 95.7±19.8 °C
Molar Refractivity 20.9±0.3 cm3
Polarizability 8.3±0.5 10-24cm3
Surface Tension 51.3±3.0 dyne/cm
Molar Volume 67.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-06404]
    • Safety:

      20/21/22 Novochemy
      [NC-06404]
      20/21/36/37/39 Novochemy
      [NC-06404]
      GHS07; GHS09 Novochemy
      [NC-06404]
      H332; H403 Novochemy
      [NC-06404]
      Harmful/Irritant/Light Sensitive SynQuest 4H30-1-35, 80937
      IRRITANT Matrix Scientific 059110
      P305+P351+P338; P376; P270 Novochemy
      [NC-06404]
      Warning Novochemy
      [NC-06404]
      Xn Novochemy
      [NC-06404]
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 234.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 95.7±19.8 °C
Index of Refraction: 1.529
Molar Refractivity: 20.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.02
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.02
Polar Surface Area: 52 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 67.7±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) = -0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 157.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 19.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.88 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.11e+005
 log Kow used: -0.70 (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:
 Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.00E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.235E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.70 (KowWin est)
 Log Kaw used: -6.087 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.387
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4738
 Biowin2 (Non-Linear Model) : 0.4770
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8784 (weeks )
 Biowin4 (Primary Survey Model) : 3.6181 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3208
 Biowin6 (MITI Non-Linear Model): 0.2916
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3674
 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): 349 Pa (2.62 mm Hg)
 Log Koa (Koawin est ): 5.387
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.59E-009 
 Octanol/air (Koa) model: 5.98E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.1E-007 
 Mackay model : 6.87E-007 
 Octanol/air (Koa) model: 4.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.642 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.99E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 24.28
 Log Koc: 1.385 

 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: -0.70 (estimated)

 Volatilization from Water:
 Henry LC: 2E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.684E+004 hours (1118 days)
 Half-Life from Model Lake : 2.929E+005 hours (1.22E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.13 1.28 1000 
 Water 45.2 360 1000 
 Soil 54.5 720 1000 
 Sediment 0.0829 3.24e+003 0 
 Persistence Time: 390 hr




 

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