Terbuthylazine C9H16ClN5 structure – Flashcards
Flashcard maker : Richard Molina
Contents
Molecular Formula | C9H16ClN5 |
Average mass | 229.710 Da |
Density | 1.2±0.1 g/cm3 |
Boiling Point | 373.1±25.0 °C at 760 mmHg |
Flash Point | 179.4±23.2 °C |
Molar Refractivity | 63.1±0.3 cm3 |
Polarizability | 25.0±0.5 10-24cm3 |
Surface Tension | 51.2±3.0 dyne/cm |
Molar Volume | 186.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.2±0.1 g/cm3 |
Boiling Point: | 373.1±25.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
Enthalpy of Vaporization: | 62.0±3.0 kJ/mol |
Flash Point: | 179.4±23.2 °C |
Index of Refraction: | 1.594 |
Molar Refractivity: | 63.1±0.3 cm3 |
#H bond acceptors: | 5 |
#H bond donors: | 2 |
#Freely Rotating Bonds: | 4 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 2.98 |
ACD/LogD (pH 5.5): | 2.99 |
ACD/BCF (pH 5.5): | 110.24 |
ACD/KOC (pH 5.5): | 1007.18 |
ACD/LogD (pH 7.4): | 2.99 |
ACD/BCF (pH 7.4): | 110.59 |
ACD/KOC (pH 7.4): | 1010.42 |
Polar Surface Area: | 63 Å2 |
Polarizability: | 25.0±0.5 10-24cm3 |
Surface Tension: | 51.2±3.0 dyne/cm |
Molar Volume: | 186.0±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) = 3.27 Log Kow (Exper. database match) = 3.21 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.23 (Adapted Stein & Brown method) Melting Pt (deg C): 123.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-005 (Modified Grain method) MP (exp database): 178 deg C VP (exp database): 1.12E-06 mm Hg at 25 deg C Subcooled liquid VP: 3.65E-005 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 55.4 log Kow used: 3.21 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 8.5 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997); pH 7 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.437 mg/L Wat Sol (Exper. database match) = 8.50 Exper. Ref: TOMLIN,C (1997); pH 7 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E-009 atm-m3/mole Group Method: Incomplete Exper Database: 3.72E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.784E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (exp database) Log Kaw used: -5.818 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1861 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7571 (months ) Biowin4 (Primary Survey Model) : 2.9233 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0450 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8266 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): 0.00487 Pa (3.65E-005 mm Hg) Log Koa (Koawin est ): 9.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000616 Octanol/air (Koa) model: 0.000262 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0218 Mackay model : 0.047 Octanol/air (Koa) model: 0.0205 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.4729 E-12 cm3/molecule-sec Half-Life = 1.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.549 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0344 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 328.8 Log Koc: 2.517 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 = 1.452 (BCF = 28.29) log Kow used: 3.21 (expkow database) Volatilization from Water: Henry LC: 3.72E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.386E+004 hours (994 days) Half-Life from Model Lake : 2.604E+005 hours (1.085E+004 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.134 23.3 1000 Water 11.3 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.469 1.3e+004 0 Persistence Time: 2.31e+003 hr
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