Crotyl chloride C4H7Cl structure – Flashcards
Flashcard maker : Lisa Currey
Contents
| Molecular Formula | C4H7Cl |
| Average mass | 90.551 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 84.5±0.0 °C at 760 mmHg |
| Flash Point | -15.0±0.0 °C |
| Molar Refractivity | 25.5±0.3 cm3 |
| Polarizability | 10.1±0.5 10-24cm3 |
| Surface Tension | 22.5±3.0 dyne/cm |
| Molar Volume | 99.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 84.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 80.6±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 31.1±3.0 kJ/mol |
| Flash Point: | -15.0±0.0 °C |
| Index of Refraction: | 1.426 |
| Molar Refractivity: | 25.5±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.17 |
| ACD/LogD (pH 5.5): | 2.52 |
| ACD/BCF (pH 5.5): | 48.72 |
| ACD/KOC (pH 5.5): | 561.97 |
| ACD/LogD (pH 7.4): | 2.52 |
| ACD/BCF (pH 7.4): | 48.72 |
| ACD/KOC (pH 7.4): | 561.97 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 10.1±0.5 10-24cm3 |
| Surface Tension: | 22.5±3.0 dyne/cm |
| Molar Volume: | 99.6±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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 95.83 (Adapted Stein & Brown method) Melting Pt (deg C): -85.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 70.8 (Mean VP of Antoine & Grain methods) BP (exp database): 85 deg C VP (exp database): 6.90E+01 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1234 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1000 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2145 mg/L Wat Sol (Exper. database match) = 1000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.34E-002 atm-m3/mole Group Method: 9.09E-003 atm-m3/mole Exper Database: 8.22E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.836E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -0.474 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7015 Biowin2 (Non-Linear Model) : 0.8473 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1242 (weeks ) Biowin4 (Primary Survey Model) : 3.8856 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5060 Biowin6 (MITI Non-Linear Model): 0.4448 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3031 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): 9.2E+003 Pa (69 mm Hg) Log Koa (Koawin est ): 2.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.26E-010 Octanol/air (Koa) model: 1.6E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.18E-008 Mackay model : 2.61E-008 Octanol/air (Koa) model: 1.28E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.3549 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 49.1309 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.960 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.612 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.511875 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.023750 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.239 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.119 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.89E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 80.77 Log Koc: 1.907 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 = 1.105 (BCF = 12.75) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 0.00822 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.039 hours Half-Life from Model Lake : 91.12 hours (3.797 days) Removal In Wastewater Treatment: Total removal: 76.53 percent Total biodegradation: 0.04 percent Total sludge adsorption: 1.20 percent Total to Air: 75.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.17 5.33 1000 Water 68.2 360 1000 Soil 25.2 720 1000 Sediment 0.372 3.24e+003 0 Persistence Time: 91.9 hr
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