Orthoform New C8H9NO3 structure – Flashcards
Flashcard maker : Lucas Davies
Contents
| Molecular Formula | C8H9NO3 |
| Average mass | 167.162 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 326.8±27.0 °C at 760 mmHg |
| Flash Point | 151.4±23.7 °C |
| Molar Refractivity | 44.1±0.3 cm3 |
| Polarizability | 17.5±0.5 10-24cm3 |
| Surface Tension | 57.8±3.0 dyne/cm |
| Molar Volume | 128.0±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: | 326.8±27.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 59.2±3.0 kJ/mol |
| Flash Point: | 151.4±23.7 °C |
| Index of Refraction: | 1.606 |
| Molar Refractivity: | 44.1±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.92 |
| ACD/LogD (pH 5.5): | 1.16 |
| ACD/BCF (pH 5.5): | 4.47 |
| ACD/KOC (pH 5.5): | 100.94 |
| ACD/LogD (pH 7.4): | 1.10 |
| ACD/BCF (pH 7.4): | 3.88 |
| ACD/KOC (pH 7.4): | 87.76 |
| Polar Surface Area: | 73 Å2 |
| Polarizability: | 17.5±0.5 10-24cm3 |
| Surface Tension: | 57.8±3.0 dyne/cm |
| Molar Volume: | 128.0±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) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 309.87 (Adapted Stein & Brown method) Melting Pt (deg C): 96.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-005 (Modified Grain method) MP (exp database): 143 deg C Subcooled liquid VP: 0.00037 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): 3488 log Kow used: 1.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 458.37 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-012 atm-m3/mole Group Method: 9.09E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.495E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -10.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7242 Biowin2 (Non-Linear Model) : 0.9762 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8914 (weeks ) Biowin4 (Primary Survey Model) : 3.7668 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4902 Biowin6 (MITI Non-Linear Model): 0.4472 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4450 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): 0.0493 Pa (0.00037 mm Hg) Log Koa (Koawin est ): 11.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.08E-005 Octanol/air (Koa) model: 0.138 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00219 Mackay model : 0.00484 Octanol/air (Koa) model: 0.917 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.8996 E-12 cm3/molecule-sec Half-Life = 0.598 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.171 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00352 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.69 Log Koc: 1.540 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.365E-003 L/mol-sec Kb Half-Life at pH 8: 3.451 years Kb Half-Life at pH 7: 34.506 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.436 (BCF = 2.727) log Kow used: 1.47 (estimated) Volatilization from Water: Henry LC: 9.09E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.328E+008 hours (3.47E+007 days) Half-Life from Model Lake : 9.085E+009 hours (3.785E+008 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 1.93e-005 14.3 1000 Water 29.5 360 1000 Soil 70.4 720 1000 Sediment 0.069 3.24e+003 0 Persistence Time: 649 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
