BAM C7H5Cl2NO structure – Flashcards
Flashcard maker : Sara Edwards
Contents
| Molecular Formula | C7H5Cl2NO |
| Average mass | 190.027 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 266.5±30.0 °C at 760 mmHg |
| Flash Point | 115.0±24.6 °C |
| Molar Refractivity | 45.0±0.3 cm3 |
| Polarizability | 17.8±0.5 10-24cm3 |
| Surface Tension | 51.3±3.0 dyne/cm |
| Molar Volume | 132.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 266.5±30.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 50.4±3.0 kJ/mol |
| Flash Point: | 115.0±24.6 °C |
| Index of Refraction: | 1.597 |
| Molar Refractivity: | 45.0±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.13 |
| ACD/LogD (pH 5.5): | 1.28 |
| ACD/BCF (pH 5.5): | 5.50 |
| ACD/KOC (pH 5.5): | 117.95 |
| ACD/LogD (pH 7.4): | 1.28 |
| ACD/BCF (pH 7.4): | 5.50 |
| ACD/KOC (pH 7.4): | 117.95 |
| Polar Surface Area: | 43 Å2 |
| Polarizability: | 17.8±0.5 10-24cm3 |
| Surface Tension: | 51.3±3.0 dyne/cm |
| Molar Volume: | 132.0±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) = 0.90 Log Kow (Exper. database match) = 0.77 Exper. Ref: Nakagawa,Y et al. (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 334.97 (Adapted Stein & Brown method) Melting Pt (deg C): 121.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.75E-006 (Modified Grain method) MP (exp database): 196-199 deg C Subcooled liquid VP: 0.000299 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): 1.081e+004 log Kow used: 0.77 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2730 mg/L (23 deg C) Exper. Ref: GEYER,H ET AL (1981) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1247.3 mg/L Wat Sol (Exper. database match) = 2730.00 Exper. Ref: GEYER,H ET AL (1981) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.099E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.77 (exp database) Log Kaw used: -7.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.072 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5024 Biowin2 (Non-Linear Model) : 0.2632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3118 (weeks-months) Biowin4 (Primary Survey Model) : 3.4483 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3104 Biowin6 (MITI Non-Linear Model): 0.1041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8226 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): 0.0399 Pa (0.000299 mm Hg) Log Koa (Koawin est ): 8.072 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.53E-005 Octanol/air (Koa) model: 2.9E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00271 Mackay model : 0.00598 Octanol/air (Koa) model: 0.00231 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.8796 E-12 cm3/molecule-sec Half-Life = 3.714 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 44.573 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00435 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 140.9 Log Koc: 2.149 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: 0.77 (expkow database) Volatilization from Water: Henry LC: 1.22E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.616E+005 hours (2.756E+004 days) Half-Life from Model Lake : 7.217E+006 hours (3.007E+005 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.0166 89.1 1000 Water 42.8 900 1000 Soil 57.1 1.8e+003 1000 Sediment 0.087 8.1e+003 0 Persistence Time: 1.02e+003 hr
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