3-Nitrotoluene C7H7NO2 structure – Flashcards
Flashcard maker : Joan Grant
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Lee):
- Retention Index (Normal Alkane):
| Molecular Formula | C7H7NO2 |
| Average mass | 137.136 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 231.9±0.0 °C at 760 mmHg |
| Flash Point | 101.7±0.0 °C |
| Molar Refractivity | 37.6±0.3 cm3 |
| Polarizability | 14.9±0.5 10-24cm3 |
| Surface Tension | 42.7±3.0 dyne/cm |
| Molar Volume | 117.6±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 231.9±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.0±3.0 kJ/mol |
| Flash Point: | 101.7±0.0 °C |
| Index of Refraction: | 1.553 |
| Molar Refractivity: | 37.6±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.41 |
| ACD/LogD (pH 5.5): | 2.45 |
| ACD/BCF (pH 5.5): | 42.53 |
| ACD/KOC (pH 5.5): | 509.89 |
| ACD/LogD (pH 7.4): | 2.45 |
| ACD/BCF (pH 7.4): | 42.53 |
| ACD/KOC (pH 7.4): | 509.89 |
| Polar Surface Area: | 46 Å2 |
| Polarizability: | 14.9±0.5 10-24cm3 |
| Surface Tension: | 42.7±3.0 dyne/cm |
| Molar Volume: | 117.6±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) = 2.36 Log Kow (Exper. database match) = 2.45 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 225.86 (Adapted Stein & Brown method) Melting Pt (deg C): 38.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0704 (Mean VP of Antoine & Grain methods) MP (exp database): 15.5 deg C BP (exp database): 232 deg C VP (exp database): 2.05E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 283.5 log Kow used: 2.45 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 500 mg/L (30 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 281.99 mg/L Wat Sol (Exper. database match) = 500.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-005 atm-m3/mole Group Method: 4.77E-005 atm-m3/mole Exper Database: 9.30E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.481E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (exp database) Log Kaw used: -3.420 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.870 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4319 Biowin2 (Non-Linear Model) : 0.2952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6517 (weeks-months) Biowin4 (Primary Survey Model) : 3.4730 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1909 Biowin6 (MITI Non-Linear Model): 0.0453 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1315 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): 27.3 Pa (0.205 mm Hg) Log Koa (Koawin est ): 5.870 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1E-007 Octanol/air (Koa) model: 1.82E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.96E-006 Mackay model : 8.78E-006 Octanol/air (Koa) model: 1.46E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5808 E-12 cm3/molecule-sec Half-Life = 18.417 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.37E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 309 Log Koc: 2.490 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 = 1.187 (BCF = 15.36) log Kow used: 2.45 (expkow database) Volatilization from Water: Henry LC: 9.3E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 74.92 hours (3.122 days) Half-Life from Model Lake : 915.5 hours (38.15 days) Removal In Wastewater Treatment: Total removal: 3.46 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.85 percent Total to Air: 0.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.98 270 1000 Water 23.2 900 1000 Soil 73.7 1.8e+003 1000 Sediment 0.174 8.1e+003 0 Persistence Time: 936 hr
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