Diphenylmethane C13H12 structure – Flashcards
Flashcard maker : Darren Farr
Contents
| Molecular Formula | C13H12 |
| Average mass | 168.234 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 264.3±0.0 °C at 760 mmHg |
| Flash Point | 104.9±9.7 °C |
| Molar Refractivity | 55.6±0.3 cm3 |
| Polarizability | 22.0±0.5 10-24cm3 |
| Surface Tension | 37.7±3.0 dyne/cm |
| Molar Volume | 168.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 264.3±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.2±0.8 kJ/mol |
| Flash Point: | 104.9±9.7 °C |
| Index of Refraction: | 1.572 |
| Molar Refractivity: | 55.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.21 |
| ACD/LogD (pH 5.5): | 4.08 |
| ACD/BCF (pH 5.5): | 745.00 |
| ACD/KOC (pH 5.5): | 3958.13 |
| ACD/LogD (pH 7.4): | 4.08 |
| ACD/BCF (pH 7.4): | 745.00 |
| ACD/KOC (pH 7.4): | 3958.13 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 22.0±0.5 10-24cm3 |
| Surface Tension: | 37.7±3.0 dyne/cm |
| Molar Volume: | 168.8±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) = 4.02 Log Kow (Exper. database match) = 4.14 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.02 (Adapted Stein & Brown method) Melting Pt (deg C): 29.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0122 (Modified Grain method) MP (exp database): 25.2 deg C BP (exp database): 265 deg C VP (exp database): 8.21E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.00825 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 18.26 log Kow used: 4.14 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 14.1 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1592 mg/L Wat Sol (Exper. database match) = 14.10 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 : 4.80E-004 atm-m3/mole Group Method: 9.52E-005 atm-m3/mole Exper Database: 1.29E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.479E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (exp database) Log Kaw used: -2.278 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9783 Biowin2 (Non-Linear Model) : 0.9918 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7966 (weeks ) Biowin4 (Primary Survey Model) : 3.5463 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2381 Biowin6 (MITI Non-Linear Model): 0.2219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1964 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9191 BioHC Half-Life (days) : 8.3005 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.1 Pa (0.00825 mm Hg) Log Koa (Koawin est ): 6.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.73E-006 Octanol/air (Koa) model: 6.43E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.85E-005 Mackay model : 0.000218 Octanol/air (Koa) model: 5.14E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.6241 E-12 cm3/molecule-sec Half-Life = 1.007 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.081 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000158 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.129E+004 Log Koc: 4.053 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 = 2.488 (BCF = 307.5) log Kow used: 4.14 (expkow database) Volatilization from Water: Henry LC: 0.000129 atm-m3/mole (Henry experimental database) Half-Life from Model River: 7.211 hours Half-Life from Model Lake : 187.4 hours (7.809 days) Removal In Wastewater Treatment: Total removal: 39.86 percent Total biodegradation: 0.36 percent Total sludge adsorption: 35.69 percent Total to Air: 3.81 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.29 24.2 1000 Water 19.3 360 1000 Soil 75.1 720 1000 Sediment 3.33 3.24e+003 0 Persistence Time: 459 hr
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