(2H)Benzene C6H5D structure – Flashcards
Flashcard maker : Jacob Patel
Contents
| Molecular Formula | C6H5D |
| Average mass | 79.118 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 78.8±7.0 °C at 760 mmHg |
| Flash Point | -11.1±0.0 °C |
| Molar Refractivity | 26.3±0.3 cm3 |
| Polarizability | 10.4±0.5 10-24cm3 |
| Surface Tension | 28.9±3.0 dyne/cm |
| Molar Volume | 89.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 78.8±7.0 °C at 760 mmHg |
| Vapour Pressure: | 100.9±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 30.7±0.0 kJ/mol |
| Flash Point: | -11.1±0.0 °C |
| Index of Refraction: | 1.499 |
| Molar Refractivity: | 26.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.22 |
| ACD/LogD (pH 5.5): | 2.04 |
| ACD/BCF (pH 5.5): | 20.92 |
| ACD/KOC (pH 5.5): | 306.84 |
| ACD/LogD (pH 7.4): | 2.04 |
| ACD/BCF (pH 7.4): | 20.92 |
| ACD/KOC (pH 7.4): | 306.84 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 10.4±0.5 10-24cm3 |
| Surface Tension: | 28.9±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) = 1.99 Log Kow (Exper. database match) = 2.13 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 102.24 (Adapted Stein & Brown method) Melting Pt (deg C): -77.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 87.2 (Mean VP of Antoine & Grain methods) MP (exp database): 5.5 deg C BP (exp database): 80 deg C VP (exp database): 9.48E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2000 log Kow used: 2.13 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1790 mg/L (25 deg C) Exper. Ref: MAY,WE ET AL. (1983) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1339 mg/L Wat Sol (Exper. database match) = 1790.00 Exper. Ref: MAY,WE ET AL. (1983) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.39E-003 atm-m3/mole Group Method: 5.35E-003 atm-m3/mole Exper Database: 5.55E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.481E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (exp database) Log Kaw used: -0.644 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.774 Log Koa (experimental database): 2.780 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0296 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4406 (weeks-months) Biowin4 (Primary Survey Model) : 3.3922 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5291 Biowin6 (MITI Non-Linear Model): 0.7294 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0000 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6577 BioHC Half-Life (days) : 4.5464 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.26E+004 Pa (94.8 mm Hg) Log Koa (Exp database): 2.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.37E-010 Octanol/air (Koa) model: 1.48E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.57E-009 Mackay model : 1.9E-008 Octanol/air (Koa) model: 1.18E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9498 E-12 cm3/molecule-sec Half-Life = 5.486 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 65.827 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.38E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 165.5 Log Koc: 2.219 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 = 0.940 (BCF = 8.712) log Kow used: 2.13 (expkow database) Volatilization from Water: Henry LC: 0.00555 atm-m3/mole (Henry experimental database) Half-Life from Model River: 0.9951 hours (59.71 min) Half-Life from Model Lake : 84.96 hours (3.54 days) Removal In Wastewater Treatment: Total removal: 68.94 percent Total biodegradation: 0.04 percent Total sludge adsorption: 1.11 percent Total to Air: 67.78 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 37.6 209 1000 Water 48.1 900 1000 Soil 14.1 1.8e+003 1000 Sediment 0.219 8.1e+003 0 Persistence Time: 169 hr
Click to predict properties on the Chemicalize site
