1,3-Benzodioxole-4-carbaldehyde C8H6O3 structure – Flashcards
Flashcard maker : Steven Ramirez
Contents
| Molecular Formula | C8H6O3 |
| Average mass | 150.131 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 263.4±19.0 °C at 760 mmHg |
| Flash Point | 103.7±7.9 °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
- Predicted Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 263.4±19.0 °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: | 103.7±7.9 °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: | 1.31 |
| ACD/LogD (pH 5.5): | 1.48 |
| ACD/BCF (pH 5.5): | 7.86 |
| ACD/KOC (pH 5.5): | 152.24 |
| ACD/LogD (pH 7.4): | 1.48 |
| ACD/BCF (pH 7.4): | 7.86 |
| ACD/KOC (pH 7.4): | 152.24 |
| 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 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): 0.00961 (Modified Grain method) Subcooled liquid VP: 0.0186 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): 2323 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 591.58 mg/L 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 Henrys LC [VP/WSol estimate using EPI values]: 8.172E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -6.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.965 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): 2.48 Pa (0.0186 mm Hg) Log Koa (Koawin est ): 7.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21E-006 Octanol/air (Koa) model: 2.26E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.37E-005 Mackay model : 9.68E-005 Octanol/air (Koa) model: 0.00181 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): 7.02E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.39 Log Koc: 1.017 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 = 0.665 (BCF = 4.619) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 0.00037 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.189 hours Half-Life from Model Lake : 137.5 hours (5.73 days) Removal In Wastewater Treatment: Total removal: 16.20 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.75 percent Total to Air: 14.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.73 9.01 1000 Water 41.1 360 1000 Soil 55.1 720 1000 Sediment 0.117 3.24e+003 0 Persistence Time: 201 hr
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