Tetrazol-1-ide CHN4 structure – Flashcards
Flashcard maker : Emily Kemp
Molecular Formula | CHN4 |
Average mass | 69.046 Da |
Density | |
Boiling Point | 220.2±23.0 °C at 760 mmHg |
Flash Point | 114.6±15.6 °C |
Molar Refractivity | |
Polarizability | |
Surface Tension | |
Molar Volume |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | |
Boiling Point: | 220.2±23.0 °C at 760 mmHg |
Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
Enthalpy of Vaporization: | 45.7±3.0 kJ/mol |
Flash Point: | 114.6±15.6 °C |
Index of Refraction: | |
Molar Refractivity: | |
#H bond acceptors: | 4 |
#H bond donors: | 1 |
#Freely Rotating Bonds: | 0 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | -0.60 |
ACD/LogD (pH 5.5): | -1.41 |
ACD/BCF (pH 5.5): | 1.00 |
ACD/KOC (pH 5.5): | 1.74 |
ACD/LogD (pH 7.4): | -2.51 |
ACD/BCF (pH 7.4): | 1.00 |
ACD/KOC (pH 7.4): | 1.00 |
Polar Surface Area: | 39 Å2 |
Polarizability: | |
Surface Tension: | |
Molar Volume: |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.58 Log Kow (Exper. database match) = -0.60 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 199.08 (Adapted Stein & Brown method) Melting Pt (deg C): 34.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0154 (Modified Grain method) MP (exp database): 157 deg C Subcooled liquid VP: 0.345 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): 2.157e+004 log Kow used: -0.60 (expkow database) 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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.11E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.581E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.60 (exp database) Log Kaw used: -4.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.002 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) : 0.5119 Biowin6 (MITI Non-Linear Model): 0.6510 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7407 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): 46 Pa (0.345 mm Hg) Log Koa (Koawin est ): 4.002 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.52E-008 Octanol/air (Koa) model: 2.47E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.36E-006 Mackay model : 5.22E-006 Octanol/air (Koa) model: 1.97E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1000 E-12 cm3/molecule-sec Half-Life = 106.960 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.79E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 89.71 Log Koc: 1.953 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: -0.60 (expkow database) Volatilization from Water: Henry LC: 6.11E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 802.9 hours (33.45 days) Half-Life from Model Lake : 8829 hours (367.9 days) Removal In Wastewater Treatment: Total removal: 1.88 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 5.71 2.57e+003 1000 Water 42.8 360 1000 Soil 51.4 720 1000 Sediment 0.0784 3.24e+003 0 Persistence Time: 429 hr
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