piperonal C8H6O3 structure – Flashcards
Flashcard maker : Jay Barber
Contents
| Molecular Formula | C8H6O3 |
| Average mass | 150.131 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 263.3±9.0 °C at 760 mmHg |
| Flash Point | 103.6±5.1 °C |
| Molar Refractivity | 39.2±0.3 cm3 |
| Polarizability | 15.5±0.5 10-24cm3 |
| Surface Tension | 56.4±3.0 dyne/cm |
| Molar Volume | 112.3±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 263.3±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 50.1±3.0 kJ/mol |
| Flash Point: | 103.6±5.1 °C |
| Index of Refraction: | 1.615 |
| Molar Refractivity: | 39.2±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.05 |
| ACD/LogD (pH 5.5): | 1.41 |
| ACD/BCF (pH 5.5): | 6.95 |
| ACD/KOC (pH 5.5): | 139.47 |
| ACD/LogD (pH 7.4): | 1.41 |
| ACD/BCF (pH 7.4): | 6.95 |
| ACD/KOC (pH 7.4): | 139.47 |
| Polar Surface Area: | 36 Å2 |
| Polarizability: | 15.5±0.5 10-24cm3 |
| Surface Tension: | 56.4±3.0 dyne/cm |
| Molar Volume: | 112.3±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) = 1.77 Log Kow (Exper. database match) = 1.05 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 256.96 (Adapted Stein & Brown method) Melting Pt (deg C): 55.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0106 (Modified Grain method) MP (exp database): 37 deg C BP (exp database): 263 deg C VP (exp database): 1.00E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.0131 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): 9612 log Kow used: 1.05 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3500 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 591.58 mg/L Wat Sol (Exper. database match) = 3500.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-008 atm-m3/mole Group Method: 3.70E-004 atm-m3/mole Exper Database: 5.60E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.178E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (exp database) Log Kaw used: -4.640 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.690 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2245 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7735 (weeks ) Biowin4 (Primary Survey Model) : 3.9820 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1117 Biowin6 (MITI Non-Linear Model): 0.9849 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9084 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): 1.75 Pa (0.0131 mm Hg) Log Koa (Koawin est ): 5.690 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72E-006 Octanol/air (Koa) model: 1.2E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.2E-005 Mackay model : 0.000137 Octanol/air (Koa) model: 9.62E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.5008 E-12 cm3/molecule-sec Half-Life = 0.375 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.503 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.97E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.18 Log Koc: 1.008 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 = 0.108 (BCF = 1.284) log Kow used: 1.05 (expkow database) Volatilization from Water: Henry LC: 5.6E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1282 hours (53.43 days) Half-Life from Model Lake : 1.409E+004 hours (587.1 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.05 9.01 1000 Water 42.8 360 1000 Soil 56.1 720 1000 Sediment 0.0866 3.24e+003 0 Persistence Time: 370 hr
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