1,3,4-Oxadiazole C2H2N2O structure

C2H2N2O structure
Molecular Formula C2H2N2O
Average mass 70.050 Da
Density 1.2±0.1 g/cm3
Boiling Point 150.0±9.0 °C at 760 mmHg
Flash Point 62.4±12.7 °C
Molar Refractivity 14.7±0.3 cm3
Polarizability 5.8±0.5 10-24cm3
Surface Tension 42.2±3.0 dyne/cm
Molar Volume 58.7±3.0 cm3
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      629 (estimated with error: 89) NIST Spectra mainlib_195060
    • Retention Index (Normal Alkane):

      817 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 288993; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 150.0±9.0 °C at 760 mmHg
Vapour Pressure: 5.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 62.4±12.7 °C
Index of Refraction: 1.416
Molar Refractivity: 14.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.74
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.19
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.19
Polar Surface Area: 39 Å2
Polarizability: 5.8±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 58.7±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) = -1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 136.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): -4.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.46 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -1.07 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.961e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.86E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.876E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.07 (KowWin est)
 Log Kaw used: -3.932 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.862
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7142
 Biowin2 (Non-Linear Model) : 0.8823
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0444 (weeks )
 Biowin4 (Primary Survey Model) : 3.7467 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5202
 Biowin6 (MITI Non-Linear Model): 0.6778
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6452
 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): 917 Pa (6.88 mm Hg)
 Log Koa (Koawin est ): 2.862
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.27E-009 
 Octanol/air (Koa) model: 1.79E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.18E-007 
 Mackay model : 2.62E-007 
 Octanol/air (Koa) model: 1.43E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.0000 E-12 cm3/molecule-sec
 Half-Life = 2.674 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 32.088 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.9E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9.724
 Log Koc: 0.988 

 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: -1.07 (estimated)

 Volatilization from Water:
 Henry LC: 2.86E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 172.2 hours (7.175 days)
 Half-Life from Model Lake : 1949 hours (81.19 days)

 Removal In Wastewater Treatment:
 Total removal: 2.01 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.16 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.7 64.2 1000 
 Water 46.3 360 1000 
 Soil 48.9 720 1000 
 Sediment 0.0848 3.24e+003 0 
 Persistence Time: 357 hr




 

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