Pyroxamine C18H20ClNO structure – Flashcards
Flashcard maker : Tommy Mason
Molecular Formula | C18H20ClNO |
Average mass | 301.810 Da |
Density | 1.2±0.1 g/cm3 |
Boiling Point | 392.4±42.0 °C at 760 mmHg |
Flash Point | 191.1±27.9 °C |
Molar Refractivity | 87.6±0.4 cm3 |
Polarizability | 34.7±0.5 10-24cm3 |
Surface Tension | 47.4±5.0 dyne/cm |
Molar Volume | 254.7±5.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.2±0.1 g/cm3 |
Boiling Point: | 392.4±42.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
Enthalpy of Vaporization: | 64.2±3.0 kJ/mol |
Flash Point: | 191.1±27.9 °C |
Index of Refraction: | 1.604 |
Molar Refractivity: | 87.6±0.4 cm3 |
#H bond acceptors: | 2 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 4 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 4.56 |
ACD/LogD (pH 5.5): | 1.84 |
ACD/BCF (pH 5.5): | 2.82 |
ACD/KOC (pH 5.5): | 10.39 |
ACD/LogD (pH 7.4): | 3.13 |
ACD/BCF (pH 7.4): | 55.12 |
ACD/KOC (pH 7.4): | 203.30 |
Polar Surface Area: | 12 Å2 |
Polarizability: | 34.7±0.5 10-24cm3 |
Surface Tension: | 47.4±5.0 dyne/cm |
Molar Volume: | 254.7±5.0 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.69 (Adapted Stein & Brown method) Melting Pt (deg C): 133.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-006 (Modified Grain method) Subcooled liquid VP: 2.31E-005 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): 41.95 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.283 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.789E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -7.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.244 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0031 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0841 (months ) Biowin4 (Primary Survey Model) : 2.9541 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1267 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9061 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): 0.00308 Pa (2.31E-005 mm Hg) Log Koa (Koawin est ): 11.244 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000974 Octanol/air (Koa) model: 0.0431 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.034 Mackay model : 0.0723 Octanol/air (Koa) model: 0.775 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.4136 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.152 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0531 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.635E+004 Log Koc: 4.421 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 = 2.423 (BCF = 264.9) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 1.6E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.357E+005 hours (2.649E+004 days) Half-Life from Model Lake : 6.935E+006 hours (2.89E+005 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.00687 2.3 1000 Water 8.94 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.1 1.3e+004 0 Persistence Time: 2.72e+003 hr
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