1,3-Dichloropropane C3H6Cl2 structure – Flashcards
Flashcard maker : William Hopper
Contents
| Molecular Formula | C3H6Cl2 |
| Average mass | 112.986 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 120.4±0.0 °C at 760 mmHg |
| Flash Point | 32.2±0.0 °C |
| Molar Refractivity | 25.6±0.3 cm3 |
| Polarizability | 10.2±0.5 10-24cm3 |
| Surface Tension | 26.3±3.0 dyne/cm |
| Molar Volume | 100.8±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 120.4±0.0 °C at 760 mmHg |
| Vapour Pressure: | 18.3±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 35.2±0.0 kJ/mol |
| Flash Point: | 32.2±0.0 °C |
| Index of Refraction: | 1.422 |
| Molar Refractivity: | 25.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.00 |
| ACD/LogD (pH 5.5): | 2.05 |
| ACD/BCF (pH 5.5): | 21.40 |
| ACD/KOC (pH 5.5): | 311.86 |
| ACD/LogD (pH 7.4): | 2.05 |
| ACD/BCF (pH 7.4): | 21.40 |
| ACD/KOC (pH 7.4): | 311.86 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 10.2±0.5 10-24cm3 |
| Surface Tension: | 26.3±3.0 dyne/cm |
| Molar Volume: | 100.8±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) = 2.32 Log Kow (Exper. database match) = 2.00 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 128.12 (Adapted Stein & Brown method) Melting Pt (deg C): -64.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 15 (Mean VP of Antoine & Grain methods) MP (exp database): -99.5 deg C BP (exp database): 120.9 deg C VP (exp database): 1.82E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2082 log Kow used: 2.00 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2750 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1308.5 mg/L Wat Sol (Exper. database match) = 2750.00 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 : 1.61E-002 atm-m3/mole Group Method: 2.74E-004 atm-m3/mole Exper Database: 9.76E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.071E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (exp database) Log Kaw used: -1.399 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.399 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4710 Biowin2 (Non-Linear Model) : 0.0910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6031 (weeks-months) Biowin4 (Primary Survey Model) : 3.4835 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5264 Biowin6 (MITI Non-Linear Model): 0.3261 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8847 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): 2.43E+003 Pa (18.2 mm Hg) Log Koa (Koawin est ): 3.399 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E-009 Octanol/air (Koa) model: 6.15E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.47E-008 Mackay model : 9.89E-008 Octanol/air (Koa) model: 4.92E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9941 E-12 cm3/molecule-sec Half-Life = 10.759 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.18E-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]: Total Kb for pH > 8 at 25 deg C : 2.346E-011 L/mol-sec Kb Half-Life at pH 8: 9.360E+008 years Kb Half-Life at pH 7: 9.360E+009 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.840 (BCF = 6.918) log Kow used: 2.00 (expkow database) Volatilization from Water: Henry LC: 0.000976 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.722 hours Half-Life from Model Lake : 107.9 hours (4.497 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.07 percent Total sludge adsorption: 1.66 percent Total to Air: 28.78 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 26.2 329 1000 Water 37.7 900 1000 Soil 36 1.8e+003 1000 Sediment 0.145 8.1e+003 0 Persistence Time: 252 hr
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