3,4-Dimethylaniline C8H11N structure – Flashcards
Flashcard maker : Tyree Bender
Contents
| Molecular Formula | C8H11N |
| Average mass | 121.180 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 228.0±0.0 °C at 760 mmHg |
| Flash Point | 98.3±0.0 °C |
| Molar Refractivity | 40.1±0.3 cm3 |
| Polarizability | 15.9±0.5 10-24cm3 |
| Surface Tension | 37.9±3.0 dyne/cm |
| Molar Volume | 124.3±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 228.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.5±3.0 kJ/mol |
| Flash Point: | 98.3±0.0 °C |
| Index of Refraction: | 1.559 |
| Molar Refractivity: | 40.1±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.86 |
| ACD/LogD (pH 5.5): | 1.72 |
| ACD/BCF (pH 5.5): | 10.87 |
| ACD/KOC (pH 5.5): | 172.88 |
| ACD/LogD (pH 7.4): | 1.88 |
| ACD/BCF (pH 7.4): | 15.66 |
| ACD/KOC (pH 7.4): | 248.99 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 15.9±0.5 10-24cm3 |
| Surface Tension: | 37.9±3.0 dyne/cm |
| Molar Volume: | 124.3±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) = 2.17 Log Kow (Exper. database match) = 1.84 Exper. Ref: Jayasinghe,DS et al. (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 223.42 (Adapted Stein & Brown method) Melting Pt (deg C): 29.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.047 (Modified Grain method) MP (exp database): 51 deg C BP (exp database): 228 deg C VP (exp database): 2.79E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.0504 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): 2666 log Kow used: 1.84 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3800 mg/L (22 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2175.5 mg/L Wat Sol (Exper. database match) = 3800.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-006 atm-m3/mole Group Method: 2.50E-006 atm-m3/mole Exper Database: 1.86E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.811E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (exp database) Log Kaw used: -4.119 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.959 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5654 Biowin2 (Non-Linear Model) : 0.6307 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6467 (weeks-months) Biowin4 (Primary Survey Model) : 3.4275 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3015 Biowin6 (MITI Non-Linear Model): 0.2272 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4716 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): 6.72 Pa (0.0504 mm Hg) Log Koa (Koawin est ): 5.959 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.46E-007 Octanol/air (Koa) model: 2.23E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.61E-005 Mackay model : 3.57E-005 Octanol/air (Koa) model: 1.79E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.59E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 119.9 Log Koc: 2.079 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 = 0.717 (BCF = 5.21) log Kow used: 1.84 (expkow database) Volatilization from Water: Henry LC: 1.86E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 347.6 hours (14.48 days) Half-Life from Model Lake : 3885 hours (161.9 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 percent Total to Air: 0.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0899 1.28 1000 Water 34.6 900 1000 Soil 65.2 1.8e+003 1000 Sediment 0.113 8.1e+003 0 Persistence Time: 736 hr
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