3-Nitrophenol C6H5NO3 structure – Flashcards
Flashcard maker : Julia Rush
Contents
| Molecular Formula | C6H5NO3 |
| Average mass | 139.109 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 277.6±0.0 °C at 760 mmHg |
| Flash Point | 126.9±11.1 °C |
| Molar Refractivity | 34.7±0.3 cm3 |
| Polarizability | 13.7±0.5 10-24cm3 |
| Surface Tension | 60.2±3.0 dyne/cm |
| Molar Volume | 99.7±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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 277.6±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 53.7±3.0 kJ/mol |
| Flash Point: | 126.9±11.1 °C |
| Index of Refraction: | 1.612 |
| Molar Refractivity: | 34.7±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.93 |
| ACD/LogD (pH 5.5): | 1.97 |
| ACD/BCF (pH 5.5): | 18.53 |
| ACD/KOC (pH 5.5): | 281.19 |
| ACD/LogD (pH 7.4): | 1.92 |
| ACD/BCF (pH 7.4): | 16.63 |
| ACD/KOC (pH 7.4): | 252.38 |
| Polar Surface Area: | 66 Å2 |
| Polarizability: | 13.7±0.5 10-24cm3 |
| Surface Tension: | 60.2±3.0 dyne/cm |
| Molar Volume: | 99.7±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) = 1.91 Log Kow (Exper. database match) = 2.00 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 261.49 (Adapted Stein & Brown method) Melting Pt (deg C): 70.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00118 (Modified Grain method) MP (exp database): 96.8 deg C BP (exp database): 194 @ 70 mm Hg deg C Subcooled liquid VP: 0.00585 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): 6290 log Kow used: 2.00 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.35e+004 mg/L (25 deg C) Exper. Ref: MATSUGUMA,HJ (1963) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27259 mg/L Wat Sol (Exper. database match) = 13500.00 Exper. Ref: MATSUGUMA,HJ (1963) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-009 atm-m3/mole Group Method: 5.48E-009 atm-m3/mole Exper Database: 2.00E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.434E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (exp database) Log Kaw used: -7.087 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.087 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4921 Biowin2 (Non-Linear Model) : 0.3620 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7785 (weeks ) Biowin4 (Primary Survey Model) : 3.5783 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2078 Biowin6 (MITI Non-Linear Model): 0.0509 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3210 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): 0.78 Pa (0.00585 mm Hg) Log Koa (Koawin est ): 9.087 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.85E-006 Octanol/air (Koa) model: 0.0003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000139 Mackay model : 0.000308 Octanol/air (Koa) model: 0.0234 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0521 E-12 cm3/molecule-sec Half-Life = 3.505 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 42.054 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000223 (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 = 0.840 (BCF = 6.918) log Kow used: 2.00 (expkow database) Volatilization from Water: Henry LC: 2E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.453E+005 hours (1.439E+004 days) Half-Life from Model Lake : 3.767E+006 hours (1.569E+005 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 0.0381 84.1 1000 Water 22.9 360 1000 Soil 77 720 1000 Sediment 0.0807 3.24e+003 0 Persistence Time: 706 hr
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