4-Nitrotoluene C7H7NO2 structure – Flashcards
Flashcard maker : Ben Russell
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental Vapor Pressure:
- Experimental LogP:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Solubility:
- Predicted Melting Point:
- 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 | 238.0±0.0 °C at 760 mmHg |
| Flash Point | 106.1±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
- Predicted 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: | 238.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.6±3.0 kJ/mol |
| Flash Point: | 106.1±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) = 2.37 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): 0.0275 (Modified Grain method) MP (exp database): 51.6 deg C BP (exp database): 238.3 deg C VP (exp database): 1.57E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.0288 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 331.7 log Kow used: 2.37 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 442 mg/L (30 deg C) Exper. Ref: GROSS,PM ET AL (1933) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 281.99 mg/L Wat Sol (Exper. database match) = 442.00 Exper. Ref: GROSS,PM ET AL (1933) 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: 5.63E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.496E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (exp database) Log Kaw used: -3.638 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.008 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): 3.84 Pa (0.0288 mm Hg) Log Koa (Koawin est ): 6.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.81E-007 Octanol/air (Koa) model: 2.5E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.82E-005 Mackay model : 6.25E-005 Octanol/air (Koa) model: 2E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7722 E-12 cm3/molecule-sec Half-Life = 13.852 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.54E-005 (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 = 1.125 (BCF = 13.33) log Kow used: 2.37 (expkow database) Volatilization from Water: Henry LC: 5.63E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 123 hours (5.124 days) Half-Life from Model Lake : 1440 hours (59.99 days) Removal In Wastewater Treatment: Total removal: 3.08 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.67 percent Total to Air: 0.31 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.99 332 1000 Water 24.2 900 1000 Soil 72.7 1.8e+003 1000 Sediment 0.158 8.1e+003 0 Persistence Time: 936 hr
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