Benzyl chloride C7H7Cl structure – Flashcards
Flashcard maker : Millie Miller
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Appearance:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C7H7Cl |
| Average mass | 126.584 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 179.4±0.0 °C at 760 mmHg |
| Flash Point | 73.9±0.0 °C |
| Molar Refractivity | 36.0±0.3 cm3 |
| Polarizability | 14.3±0.5 10-24cm3 |
| Surface Tension | 33.9±3.0 dyne/cm |
| Molar Volume | 117.1±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: | 179.4±0.0 °C at 760 mmHg |
| Vapour Pressure: | 1.3±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.9±3.0 kJ/mol |
| Flash Point: | 73.9±0.0 °C |
| Index of Refraction: | 1.527 |
| Molar Refractivity: | 36.0±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.49 |
| ACD/LogD (pH 5.5): | 2.64 |
| ACD/BCF (pH 5.5): | 59.63 |
| ACD/KOC (pH 5.5): | 649.35 |
| ACD/LogD (pH 7.4): | 2.64 |
| ACD/BCF (pH 7.4): | 59.63 |
| ACD/KOC (pH 7.4): | 649.35 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 14.3±0.5 10-24cm3 |
| Surface Tension: | 33.9±3.0 dyne/cm |
| Molar Volume: | 117.1±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) = 2.79 Log Kow (Exper. database match) = 2.30 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 184.18 (Adapted Stein & Brown method) Melting Pt (deg C): -27.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01 (Mean VP of Antoine & Grain methods) MP (exp database): -45 deg C BP (exp database): 179 deg C VP (exp database): 1.23E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1030 log Kow used: 2.30 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 525 mg/L (25 deg C) Exper. Ref: OHNISHI,R & TANABE,K (1971) Water Sol (Exper. database match) = 20 mg/L ( deg C) Exper. Ref: TALIAN,SF ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 203.29 mg/L Wat Sol (Exper. database match) = 525.00 Exper. Ref: OHNISHI,R & TANABE,K (1971) Wat Sol (Exper. database match) = 20.00 Exper. Ref: TALIAN,SF ET AL. (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-003 atm-m3/mole Group Method: 3.97E-004 atm-m3/mole Exper Database: 4.12E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.633E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (exp database) Log Kaw used: -1.774 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.074 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7040 Biowin2 (Non-Linear Model) : 0.7609 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7683 (weeks ) Biowin4 (Primary Survey Model) : 3.5694 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3220 Biowin6 (MITI Non-Linear Model): 0.2156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5551 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): 164 Pa (1.23 mm Hg) Log Koa (Koawin est ): 4.074 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E-008 Octanol/air (Koa) model: 2.91E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.61E-007 Mackay model : 1.46E-006 Octanol/air (Koa) model: 2.33E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.3659 E-12 cm3/molecule-sec Half-Life = 4.521 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 54.252 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.06E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 517.8 Log Koc: 2.714 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 = 1.071 (BCF = 11.78) log Kow used: 2.30 (expkow database) Volatilization from Water: Henry LC: 0.000412 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.747 hours Half-Life from Model Lake : 124.3 hours (5.18 days) Removal In Wastewater Treatment: Total removal: 17.83 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.25 percent Total to Air: 15.49 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 11.2 88.5 1000 Water 27.1 360 1000 Soil 61.6 720 1000 Sediment 0.139 3.24e+003 0 Persistence Time: 296 hr
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