3-Chloro-1-propanol C3H7ClO structure – Flashcards
Flashcard maker : Malcolm Bright
Contents
| Molecular Formula | C3H7ClO |
| Average mass | 94.540 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 165.0±0.0 °C at 760 mmHg |
| Flash Point | 73.3±0.0 °C |
| Molar Refractivity | 22.3±0.3 cm3 |
| Polarizability | 8.9±0.5 10-24cm3 |
| Surface Tension | 31.9±3.0 dyne/cm |
| Molar Volume | 86.9±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: | 165.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.6±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.8±6.0 kJ/mol |
| Flash Point: | 73.3±0.0 °C |
| Index of Refraction: | 1.427 |
| Molar Refractivity: | 22.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.50 |
| ACD/LogD (pH 5.5): | 0.66 |
| ACD/BCF (pH 5.5): | 1.87 |
| ACD/KOC (pH 5.5): | 54.49 |
| ACD/LogD (pH 7.4): | 0.66 |
| ACD/BCF (pH 7.4): | 1.87 |
| ACD/KOC (pH 7.4): | 54.49 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 8.9±0.5 10-24cm3 |
| Surface Tension: | 31.9±3.0 dyne/cm |
| Molar Volume: | 86.9±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) = 0.60 Log Kow (Exper. database match) = 0.50 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 152.07 (Adapted Stein & Brown method) Melting Pt (deg C): -41.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.577 (Mean VP of Antoine & Grain methods) BP (exp database): 165 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.467e+005 log Kow used: 0.50 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.5e+005 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 84688 mg/L Wat Sol (Exper. database match) = 250000.00 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 : 1.67E-006 atm-m3/mole Group Method: 1.47E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.893E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.50 (exp database) Log Kaw used: -4.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.666 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7499 Biowin2 (Non-Linear Model) : 0.7173 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9770 (weeks ) Biowin4 (Primary Survey Model) : 3.7402 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7414 Biowin6 (MITI Non-Linear Model): 0.8100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0322 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): 68.7 Pa (0.515 mm Hg) Log Koa (Koawin est ): 4.666 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.37E-008 Octanol/air (Koa) model: 1.14E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.58E-006 Mackay model : 3.5E-006 Octanol/air (Koa) model: 9.1E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.0110 E-12 cm3/molecule-sec Half-Life = 2.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.614 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.54E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.443 Log Koc: 0.388 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: 0.50 (expkow database) Volatilization from Water: Henry LC: 1.47E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3874 hours (161.4 days) Half-Life from Model Lake : 4.234E+004 hours (1764 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.91 51.2 1000 Water 41.1 360 1000 Soil 56.9 720 1000 Sediment 0.0775 3.24e+003 0 Persistence Time: 454 hr
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