1-Chloropropane C3H7Cl structure – Flashcards
Flashcard maker : Alden Wolfe
Contents
| Molecular Formula | C3H7Cl |
| Average mass | 78.541 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 46.8±3.0 °C at 760 mmHg |
| Flash Point | -31.7±0.0 °C |
| Molar Refractivity | 20.8±0.3 cm3 |
| Polarizability | 8.2±0.5 10-24cm3 |
| Surface Tension | 20.3±3.0 dyne/cm |
| Molar Volume | 89.4±3.0 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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 46.8±3.0 °C at 760 mmHg |
| Vapour Pressure: | 343.5±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 27.2±0.0 kJ/mol |
| Flash Point: | -31.7±0.0 °C |
| Index of Refraction: | 1.382 |
| Molar Refractivity: | 20.8±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.03 |
| ACD/LogD (pH 5.5): | 2.00 |
| ACD/BCF (pH 5.5): | 19.46 |
| ACD/KOC (pH 5.5): | 291.34 |
| ACD/LogD (pH 7.4): | 2.00 |
| ACD/BCF (pH 7.4): | 19.46 |
| ACD/KOC (pH 7.4): | 291.34 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 8.2±0.5 10-24cm3 |
| Surface Tension: | 20.3±3.0 dyne/cm |
| Molar Volume: | 89.4±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) = 2.07 Log Kow (Exper. database match) = 2.04 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 63.42 (Adapted Stein & Brown method) Melting Pt (deg C): -98.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 336 (Mean VP of Antoine & Grain methods) MP (exp database): -122.8 deg C BP (exp database): 46.5 deg C VP (exp database): 3.45E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2383 log Kow used: 2.04 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2720 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2896.1 mg/L Wat Sol (Exper. database match) = 2720.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-002 atm-m3/mole Group Method: 1.28E-002 atm-m3/mole Exper Database: 1.31E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.457E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (exp database) Log Kaw used: -0.271 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.311 Log Koa (experimental database): 2.240 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5988 Biowin2 (Non-Linear Model) : 0.5101 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8524 (weeks ) Biowin4 (Primary Survey Model) : 3.6338 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5788 Biowin6 (MITI Non-Linear Model): 0.6219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7938 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): 4.6E+004 Pa (345 mm Hg) Log Koa (Exp database): 2.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.52E-011 Octanol/air (Koa) model: 4.27E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.36E-009 Mackay model : 5.22E-009 Octanol/air (Koa) model: 3.41E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9401 E-12 cm3/molecule-sec Half-Life = 11.378 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.79E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.79 Log Koc: 1.641 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.120E-013 L/mol-sec Kb Half-Life at pH 8: 7.039E+010 years Kb Half-Life at pH 7: 7.039E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.871 (BCF = 7.427) log Kow used: 2.04 (expkow database) Volatilization from Water: Henry LC: 0.0131 atm-m3/mole (Henry experimental database) Half-Life from Model River: 0.9439 hours (56.64 min) Half-Life from Model Lake : 84.61 hours (3.525 days) Removal In Wastewater Treatment: Total removal: 83.72 percent Total biodegradation: 0.03 percent Total sludge adsorption: 0.78 percent Total to Air: 82.90 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 46.5 229 1000 Water 46.6 360 1000 Soil 6.74 720 1000 Sediment 0.172 3.24e+003 0 Persistence Time: 134 hr
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