2-Nitronaphthalene C10H7NO2 structure – Flashcards
Flashcard maker : Alexander Rose
Contents
- Experimental Melting Point:
- Experimental Ionization Potent:
- Experimental Solubility:
- Appearance:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Lee):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C10H7NO2 |
| Average mass | 173.168 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 319.6±11.0 °C at 760 mmHg |
| Flash Point | 158.7±12.1 °C |
| Molar Refractivity | 50.6±0.3 cm3 |
| Polarizability | 20.1±0.5 10-24cm3 |
| Surface Tension | 53.7±3.0 dyne/cm |
| Molar Volume | 135.4±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: | 319.6±11.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 53.9±3.0 kJ/mol |
| Flash Point: | 158.7±12.1 °C |
| Index of Refraction: | 1.671 |
| Molar Refractivity: | 50.6±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.18 |
| ACD/LogD (pH 5.5): | 3.06 |
| ACD/BCF (pH 5.5): | 123.52 |
| ACD/KOC (pH 5.5): | 1093.63 |
| ACD/LogD (pH 7.4): | 3.06 |
| ACD/BCF (pH 7.4): | 123.52 |
| ACD/KOC (pH 7.4): | 1093.63 |
| Polar Surface Area: | 46 Å2 |
| Polarizability: | 20.1±0.5 10-24cm3 |
| Surface Tension: | 53.7±3.0 dyne/cm |
| Molar Volume: | 135.4±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) = 0.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.27 (Adapted Stein & Brown method) Melting Pt (deg C): 199.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-011 (Modified Grain method) Subcooled liquid VP: 1.3E-009 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): 1.252e+004 log Kow used: 0.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73.197 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.423E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.79 (KowWin est) Log Kaw used: -13.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.420 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6646 Biowin2 (Non-Linear Model) : 0.6307 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8143 (weeks ) Biowin4 (Primary Survey Model) : 3.5964 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2422 Biowin6 (MITI Non-Linear Model): 0.1968 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2696 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): 1.73E-007 Pa (1.3E-009 mm Hg) Log Koa (Koawin est ): 14.420 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.3 Octanol/air (Koa) model: 64.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.6180 E-12 cm3/molecule-sec Half-Life = 2.316 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.794 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9074 Log Koc: 3.958 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: 0.79 (estimated) Volatilization from Water: Henry LC: 5.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.346E+012 hours (5.609E+010 days) Half-Life from Model Lake : 1.469E+013 hours (6.119E+011 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.18e-005 55.6 1000 Water 36.1 360 1000 Soil 63.9 720 1000 Sediment 0.0698 3.24e+003 0 Persistence Time: 599 hr
