DABCO C6H12N2 structure – Flashcards
Flashcard maker : Kenneth McQuaid
Contents
Molecular Formula | C6H12N2 |
Average mass | 112.173 Da |
Density | 1.1±0.1 g/cm3 |
Boiling Point | 174.0±0.0 °C at 760 mmHg |
Flash Point | 62.2±0.0 °C |
Molar Refractivity | 33.5±0.4 cm3 |
Polarizability | 13.3±0.5 10-24cm3 |
Surface Tension | 42.3±5.0 dyne/cm |
Molar Volume | 103.5±5.0 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: | 174.0±0.0 °C at 760 mmHg |
Vapour Pressure: | 1.2±0.3 mmHg at 25°C |
Enthalpy of Vaporization: | 41.0±3.0 kJ/mol |
Flash Point: | 62.2±0.0 °C |
Index of Refraction: | 1.561 |
Molar Refractivity: | 33.5±0.4 cm3 |
#H bond acceptors: | 2 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 0 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | -0.85 |
ACD/LogD (pH 5.5): | -2.99 |
ACD/BCF (pH 5.5): | 1.00 |
ACD/KOC (pH 5.5): | 1.00 |
ACD/LogD (pH 7.4): | -1.28 |
ACD/BCF (pH 7.4): | 1.00 |
ACD/KOC (pH 7.4): | 1.96 |
Polar Surface Area: | 6 Å2 |
Polarizability: | 13.3±0.5 10-24cm3 |
Surface Tension: | 42.3±5.0 dyne/cm |
Molar Volume: | 103.5±5.0 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) = -0.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 152.46 (Adapted Stein & Brown method) Melting Pt (deg C): 20.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0496 (Modified Grain method) MP (exp database): 159 deg C BP (exp database): 174 deg C VP (exp database): 7.42E-01 mm Hg at 25 deg C Subcooled liquid VP: 15.7 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): 1e+006 log Kow used: -0.49 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 4.5e+005 mg/L (25 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 450000.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.67E-009 atm-m3/mole Group Method: 3.88E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.321E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.49 (KowWin est) Log Kaw used: -6.719 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2836 Biowin2 (Non-Linear Model) : 0.0461 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4417 (weeks-months) Biowin4 (Primary Survey Model) : 3.1099 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3271 Biowin6 (MITI Non-Linear Model): 0.2743 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0337 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): 2.09E+003 Pa (15.7 mm Hg) Log Koa (Koawin est ): 6.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E-009 Octanol/air (Koa) model: 4.16E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.18E-008 Mackay model : 1.15E-007 Octanol/air (Koa) model: 3.33E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.1042 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.687 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.32E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 95.14 Log Koc: 1.978 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: -0.49 (estimated) Volatilization from Water: Henry LC: 3.88E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.598E+006 hours (6.659E+004 days) Half-Life from Model Lake : 1.744E+007 hours (7.265E+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 0.0054 11.7 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 971 hr
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