2-Nitro-1-phenylethanol C8H9NO3 structure – Flashcards
Flashcard maker : Larry Charles
| Molecular Formula | C8H9NO3 |
| Average mass | 167.162 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 317.2±35.0 °C at 760 mmHg |
| Flash Point | 142.5±14.4 °C |
| Molar Refractivity | 43.4±0.3 cm3 |
| Polarizability | 17.2±0.5 10-24cm3 |
| Surface Tension | 51.9±3.0 dyne/cm |
| Molar Volume | 133.3±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: | 317.2±35.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 59.0±3.0 kJ/mol |
| Flash Point: | 142.5±14.4 °C |
| Index of Refraction: | 1.564 |
| Molar Refractivity: | 43.4±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.50 |
| ACD/LogD (pH 5.5): | 1.09 |
| ACD/BCF (pH 5.5): | 3.94 |
| ACD/KOC (pH 5.5): | 92.61 |
| ACD/LogD (pH 7.4): | 0.88 |
| ACD/BCF (pH 7.4): | 2.44 |
| ACD/KOC (pH 7.4): | 57.44 |
| Polar Surface Area: | 66 Å2 |
| Polarizability: | 17.2±0.5 10-24cm3 |
| Surface Tension: | 51.9±3.0 dyne/cm |
| Molar Volume: | 133.3±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) = 0.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.69 (Adapted Stein & Brown method) Melting Pt (deg C): 78.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.63E-005 (Modified Grain method) Subcooled liquid VP: 0.000245 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): 7578 log Kow used: 0.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32484 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.215E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.62 (KowWin est) Log Kaw used: -8.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.791 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9548 Biowin2 (Non-Linear Model) : 0.9721 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0117 (weeks ) Biowin4 (Primary Survey Model) : 3.7409 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4567 Biowin6 (MITI Non-Linear Model): 0.4991 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7690 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): 0.0327 Pa (0.000245 mm Hg) Log Koa (Koawin est ): 8.791 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.18E-005 Octanol/air (Koa) model: 0.000152 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00331 Mackay model : 0.00729 Octanol/air (Koa) model: 0.012 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.8465 E-12 cm3/molecule-sec Half-Life = 1.829 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.953 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0053 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.8 Log Koc: 1.502 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 = 3.162) log Kow used: 0.62 (estimated) Volatilization from Water: Henry LC: 1.65E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.588E+006 hours (1.912E+005 days) Half-Life from Model Lake : 5.005E+007 hours (2.085E+006 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00381 43.9 1000 Water 36.9 360 1000 Soil 63 720 1000 Sediment 0.0702 3.24e+003 0 Persistence Time: 592 hr
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