p-Phenylenediamine C6H8N2 structure – Flashcards
Flashcard maker : Sara Edwards
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental Vapor Pressure:
- Experimental LogP:
- Experimental Flash Point:
- 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):
| Molecular Formula | C6H8N2 |
| Average mass | 108.141 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 267.4±13.0 °C at 760 mmHg |
| Flash Point | 135.9±19.3 °C |
| Molar Refractivity | 34.7±0.3 cm3 |
| Polarizability | 13.8±0.5 10-24cm3 |
| Surface Tension | 57.6±3.0 dyne/cm |
| Molar Volume | 94.0±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: | 267.4±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 50.5±3.0 kJ/mol |
| Flash Point: | 135.9±19.3 °C |
| Index of Refraction: | 1.661 |
| Molar Refractivity: | 34.7±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 4 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.68 |
| ACD/LogD (pH 5.5): | -0.97 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 3.22 |
| ACD/LogD (pH 7.4): | -0.25 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 16.94 |
| Polar Surface Area: | 52 Å2 |
| Polarizability: | 13.8±0.5 10-24cm3 |
| Surface Tension: | 57.6±3.0 dyne/cm |
| Molar Volume: | 94.0±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) = -0.39 Log Kow (Exper. database match) = -0.30 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 253.58 (Adapted Stein & Brown method) Melting Pt (deg C): 52.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000655 (Modified Grain method) MP (exp database): 146 deg C BP (exp database): 267 deg C Subcooled liquid VP: 0.0111 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): 1.99e+005 log Kow used: -0.30 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3.7e+004 mg/L (23 deg C) Exper. Ref: SEIDELL,A (1941) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41093 mg/L Wat Sol (Exper. database match) = 37000.00 Exper. Ref: SEIDELL,A (1941) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-para) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.73E-010 atm-m3/mole Group Method: 8.88E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.683E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.30 (exp database) Log Kaw used: -7.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.260 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2286 Biowin2 (Non-Linear Model) : 0.0878 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6903 (weeks-months) Biowin4 (Primary Survey Model) : 3.4750 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1079 Biowin6 (MITI Non-Linear Model): 0.0712 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1013 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): 1.48 Pa (0.0111 mm Hg) Log Koa (Koawin est ): 7.260 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E-006 Octanol/air (Koa) model: 4.47E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.32E-005 Mackay model : 0.000162 Octanol/air (Koa) model: 0.000357 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.3599 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.728 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000118 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.53 Log Koc: 1.861 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: -0.30 (expkow database) Volatilization from Water: Henry LC: 8.88E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.856E+005 hours (2.857E+004 days) Half-Life from Model Lake : 7.48E+006 hours (3.117E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0112 1.46 1000 Water 46.8 900 1000 Soil 53.1 1.8e+003 1000 Sediment 0.0903 8.1e+003 0 Persistence Time: 919 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
