N-Nitrosodiethylamine C4H10N2O structure – Flashcards
Flashcard maker : Margaret Bruce
Contents
| Molecular Formula | C4H10N2O |
| Average mass | 102.135 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 173.9±9.0 °C at 760 mmHg |
| Flash Point | 59.0±18.7 °C |
| Molar Refractivity | 28.5±0.5 cm3 |
| Polarizability | 11.3±0.5 10-24cm3 |
| Surface Tension | 30.8±7.0 dyne/cm |
| Molar Volume | 107.5±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 173.9±9.0 °C at 760 mmHg |
| Vapour Pressure: | 1.7±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.3±3.0 kJ/mol |
| Flash Point: | 59.0±18.7 °C |
| Index of Refraction: | 1.442 |
| Molar Refractivity: | 28.5±0.5 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.42 |
| ACD/LogD (pH 5.5): | 0.49 |
| ACD/BCF (pH 5.5): | 1.39 |
| ACD/KOC (pH 5.5): | 44.07 |
| ACD/LogD (pH 7.4): | 0.49 |
| ACD/BCF (pH 7.4): | 1.39 |
| ACD/KOC (pH 7.4): | 44.07 |
| Polar Surface Area: | 33 Å2 |
| Polarizability: | 11.3±0.5 10-24cm3 |
| Surface Tension: | 30.8±7.0 dyne/cm |
| Molar Volume: | 107.5±7.0 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) = 0.34 Log Kow (Exper. database match) = 0.48 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 198.28 (Adapted Stein & Brown method) Melting Pt (deg C): -15.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 176.9 deg C VP (exp database): 8.60E-01 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.484e+004 log Kow used: 0.48 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.06e+005 mg/L (24 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1123e+005 mg/L Wat Sol (Exper. database match) = 106000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-006 atm-m3/mole Group Method: 1.73E-006 atm-m3/mole Exper Database: 3.63E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.586E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.48 (exp database) Log Kaw used: -3.829 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.309 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1744 Biowin2 (Non-Linear Model) : 0.1544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5883 (weeks-months) Biowin4 (Primary Survey Model) : 3.7189 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3034 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7289 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): 115 Pa (0.86 mm Hg) Log Koa (Koawin est ): 4.309 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.62E-008 Octanol/air (Koa) model: 5E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.45E-007 Mackay model : 2.09E-006 Octanol/air (Koa) model: 4E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.7070 E-12 cm3/molecule-sec Half-Life = 0.604 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.249 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.52E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 142.7 Log Koc: 2.154 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: 0.48 (expkow database) Volatilization from Water: Henry LC: 3.63E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 164 hours (6.835 days) Half-Life from Model Lake : 1874 hours (78.09 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.2 14.5 1000 Water 52.9 900 1000 Soil 45.7 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 553 hr
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