4,4′-Methylenedianiline C13H14N2 structure – Flashcards
Flashcard maker : Joseph Fraser
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental Flash Point:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
| Molecular Formula | C13H14N2 |
| Average mass | 198.264 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 398.0±0.0 °C at 760 mmHg |
| Flash Point | 221.1±0.0 °C |
| Molar Refractivity | 64.0±0.3 cm3 |
| Polarizability | 25.4±0.5 10-24cm3 |
| Surface Tension | 54.0±3.0 dyne/cm |
| Molar Volume | 173.4±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 398.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 64.9±3.0 kJ/mol |
| Flash Point: | 221.1±0.0 °C |
| Index of Refraction: | 1.660 |
| Molar Refractivity: | 64.0±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 4 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.64 |
| ACD/LogD (pH 5.5): | 1.45 |
| ACD/BCF (pH 5.5): | 6.57 |
| ACD/KOC (pH 5.5): | 115.37 |
| ACD/LogD (pH 7.4): | 1.68 |
| ACD/BCF (pH 7.4): | 11.04 |
| ACD/KOC (pH 7.4): | 193.71 |
| Polar Surface Area: | 52 Å2 |
| Polarizability: | 25.4±0.5 10-24cm3 |
| Surface Tension: | 54.0±3.0 dyne/cm |
| Molar Volume: | 173.4±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) = 2.18 Log Kow (Exper. database match) = 1.59 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.40 (Adapted Stein & Brown method) Melting Pt (deg C): 127.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-006 (Modified Grain method) MP (exp database): 92.5 deg C BP (exp database): 398 deg C Subcooled liquid VP: 9.3E-006 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): 1959 log Kow used: 1.59 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1000 mg/L (25 deg C) Exper. Ref: MOORE,WM (1978) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.535 mg/L Wat Sol (Exper. database match) = 1000.00 Exper. Ref: MOORE,WM (1978) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-011 atm-m3/mole Group Method: 1.58E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.757E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (exp database) Log Kaw used: -8.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.201 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2403 Biowin2 (Non-Linear Model) : 0.0455 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4163 (weeks-months) Biowin4 (Primary Survey Model) : 3.2764 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1830 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6048 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): 0.00124 Pa (9.3E-006 mm Hg) Log Koa (Koawin est ): 10.201 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00242 Octanol/air (Koa) model: 0.0039 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0804 Mackay model : 0.162 Octanol/air (Koa) model: 0.238 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.9340 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4950 Log Koc: 3.695 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 = 0.524 (BCF = 3.344) log Kow used: 1.59 (expkow database) Volatilization from Water: Henry LC: 1.58E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.218E+007 hours (2.174E+006 days) Half-Life from Model Lake : 5.692E+008 hours (2.372E+007 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.000183 8.56 1000 Water 31.1 900 1000 Soil 68.8 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.23e+003 hr
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