Piceol C8H8O2 structure – Flashcards
Flashcard maker : Charles Clay
Contents
| Molecular Formula | C8H8O2 |
| Average mass | 136.148 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 313.0±0.0 °C at 760 mmHg |
| Flash Point | 121.2±12.4 °C |
| Molar Refractivity | 38.2±0.3 cm3 |
| Polarizability | 15.1±0.5 10-24cm3 |
| Surface Tension | 44.0±3.0 dyne/cm |
| Molar Volume | 119.4±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: | 313.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 57.6±3.0 kJ/mol |
| Flash Point: | 121.2±12.4 °C |
| Index of Refraction: | 1.552 |
| Molar Refractivity: | 38.2±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.42 |
| ACD/LogD (pH 5.5): | 1.67 |
| ACD/BCF (pH 5.5): | 10.95 |
| ACD/KOC (pH 5.5): | 192.95 |
| ACD/LogD (pH 7.4): | 1.60 |
| ACD/BCF (pH 7.4): | 9.22 |
| ACD/KOC (pH 7.4): | 162.42 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 15.1±0.5 10-24cm3 |
| Surface Tension: | 44.0±3.0 dyne/cm |
| Molar Volume: | 119.4±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) = 1.19 Log Kow (Exper. database match) = 1.35 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 246.89 (Adapted Stein & Brown method) Melting Pt (deg C): 51.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00196 (Modified Grain method) MP (exp database): 109.5 deg C BP (exp database): 147-148 @ 3 mm Hg deg C Subcooled liquid VP: 0.0132 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): 2.322e+004 log Kow used: 1.35 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 9900 mg/L (22 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9805e+005 mg/L Wat Sol (Exper. database match) = 9900.00 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 : 1.02E-009 atm-m3/mole Group Method: 1.34E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.512E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.35 (exp database) Log Kaw used: -7.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8054 Biowin2 (Non-Linear Model) : 0.8221 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9322 (weeks ) Biowin4 (Primary Survey Model) : 3.6688 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5223 Biowin6 (MITI Non-Linear Model): 0.6028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0636 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): 1.76 Pa (0.0132 mm Hg) Log Koa (Koawin est ): 8.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E-006 Octanol/air (Koa) model: 0.000132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.16E-005 Mackay model : 0.000136 Octanol/air (Koa) model: 0.0104 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.6229 E-12 cm3/molecule-sec Half-Life = 0.349 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.191 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 9.9E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 74.82 Log Koc: 1.874 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 = 0.3159) log Kow used: 1.35 (expkow database) Volatilization from Water: Henry LC: 1.34E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.098E+005 hours (2.124E+004 days) Half-Life from Model Lake : 5.562E+006 hours (2.317E+005 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.0279 8.38 1000 Water 31.3 360 1000 Soil 68.6 720 1000 Sediment 0.0693 3.24e+003 0 Persistence Time: 625 hr
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