4-Biphenylol C12H10O structure – Flashcards
Flashcard maker : Kaiya Hebert
Contents
| Molecular Formula | C12H10O |
| Average mass | 170.207 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 306.4±11.0 °C at 760 mmHg |
| Flash Point | 165.6±0.0 °C |
| Molar Refractivity | 52.7±0.3 cm3 |
| Polarizability | 20.9±0.5 10-24cm3 |
| Surface Tension | 44.5±3.0 dyne/cm |
| Molar Volume | 153.1±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 306.4±11.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 56.9±3.0 kJ/mol |
| Flash Point: | 165.6±0.0 °C |
| Index of Refraction: | 1.605 |
| Molar Refractivity: | 52.7±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.20 |
| ACD/LogD (pH 5.5): | 3.13 |
| ACD/BCF (pH 5.5): | 141.15 |
| ACD/KOC (pH 5.5): | 1203.22 |
| ACD/LogD (pH 7.4): | 3.13 |
| ACD/BCF (pH 7.4): | 140.62 |
| ACD/KOC (pH 7.4): | 1198.73 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 20.9±0.5 10-24cm3 |
| Surface Tension: | 44.5±3.0 dyne/cm |
| Molar Volume: | 153.1±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) = 3.28 Log Kow (Exper. database match) = 3.20 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.36 (Adapted Stein & Brown method) Melting Pt (deg C): 86.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-005 (Modified Grain method) MP (exp database): 166 deg C BP (exp database): 305 deg C Subcooled liquid VP: 0.00049 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 431.6 log Kow used: 3.20 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 56.2 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 312.87 mg/L Wat Sol (Exper. database match) = 56.20 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-008 atm-m3/mole Group Method: 5.23E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.977E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (exp database) Log Kaw used: -5.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.955 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9104 Biowin2 (Non-Linear Model) : 0.9644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9014 (weeks ) Biowin4 (Primary Survey Model) : 3.6467 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3439 Biowin6 (MITI Non-Linear Model): 0.3061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2761 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): 0.0653 Pa (0.00049 mm Hg) Log Koa (Koawin est ): 8.955 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.59E-005 Octanol/air (Koa) model: 0.000221 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00166 Mackay model : 0.00366 Octanol/air (Koa) model: 0.0174 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.3363 E-12 cm3/molecule-sec Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.695 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00266 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.012E+004 Log Koc: 4.005 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 = 1.764 (BCF = 58.08) log Kow used: 3.20 (expkow database) Volatilization from Water: Henry LC: 5.23E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.461E+004 hours (608.6 days) Half-Life from Model Lake : 1.595E+005 hours (6644 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.434 9.39 1000 Water 20.8 360 1000 Soil 78.2 720 1000 Sediment 0.509 3.24e+003 0 Persistence Time: 579 hr
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