Terbacil C9H13ClN2O2 structure – Flashcards
Flashcard maker : Lisa Currey
Contents
| Molecular Formula | C9H13ClN2O2 |
| Average mass | 216.665 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | |
| Flash Point | |
| Molar Refractivity | 53.7±0.4 cm3 |
| Polarizability | 21.3±0.5 10-24cm3 |
| Surface Tension | 42.9±5.0 dyne/cm |
| Molar Volume | 172.4±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | |
| Vapour Pressure: | |
| Enthalpy of Vaporization: | |
| Flash Point: | |
| Index of Refraction: | 1.536 |
| Molar Refractivity: | 53.7±0.4 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.76 |
| ACD/LogD (pH 5.5): | 1.79 |
| ACD/BCF (pH 5.5): | 13.54 |
| ACD/KOC (pH 5.5): | 224.72 |
| ACD/LogD (pH 7.4): | 1.77 |
| ACD/BCF (pH 7.4): | 13.02 |
| ACD/KOC (pH 7.4): | 216.08 |
| Polar Surface Area: | 49 Å2 |
| Polarizability: | 21.3±0.5 10-24cm3 |
| Surface Tension: | 42.9±5.0 dyne/cm |
| Molar Volume: | 172.4±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) = 1.75 Log Kow (Exper. database match) = 1.89 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.37 (Adapted Stein & Brown method) Melting Pt (deg C): 164.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-007 (Modified Grain method) MP (exp database): 176 deg C VP (exp database): 4.70E-07 mm Hg at 29 deg C Subcooled liquid VP: 1.46E-005 mm Hg (29 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 871.7 log Kow used: 1.89 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 710 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 85.896 mg/L Wat Sol (Exper. database match) = 710.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.02E-010 atm-m3/mole Group Method: Incomplete Exper Database: 1.20E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.027E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (exp database) Log Kaw used: -8.309 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3491 Biowin2 (Non-Linear Model) : 0.0255 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3351 (weeks-months) Biowin4 (Primary Survey Model) : 3.2811 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1379 Biowin6 (MITI Non-Linear Model): 0.0200 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1689 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): 0.00195 Pa (1.46E-005 mm Hg) Log Koa (Koawin est ): 10.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00154 Octanol/air (Koa) model: 0.00388 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0527 Mackay model : 0.11 Octanol/air (Koa) model: 0.237 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.4888 E-12 cm3/molecule-sec Half-Life = 1.428 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.139 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.300300 E-17 cm3/molecule-sec Half-Life = 3.816 Days (at 7E11 mol/cm3) Half-Life = 91.588 Hrs Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.39 Log Koc: 1.584 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 = 0.755 (BCF = 5.692) log Kow used: 1.89 (expkow database) Volatilization from Water: Henry LC: 1.2E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 7.182E+006 hours (2.992E+005 days) Half-Life from Model Lake : 7.835E+007 hours (3.264E+006 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 0.00136 24.9 1000 Water 25.1 900 1000 Soil 74.8 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.36e+003 hr
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