cyclobarbital C12H16N2O3 structure – Flashcards
Flashcard maker : Linda Lynch
Contents
| Molecular Formula | C12H16N2O3 |
| Average mass | 236.267 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | |
| Flash Point | |
| Molar Refractivity | 60.1±0.3 cm3 |
| Polarizability | 23.8±0.5 10-24cm3 |
| Surface Tension | 44.2±3.0 dyne/cm |
| Molar Volume | 195.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | |
| Vapour Pressure: | |
| Enthalpy of Vaporization: | |
| Flash Point: | |
| Index of Refraction: | 1.527 |
| Molar Refractivity: | 60.1±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.62 |
| ACD/LogD (pH 5.5): | 1.67 |
| ACD/BCF (pH 5.5): | 10.87 |
| ACD/KOC (pH 5.5): | 191.86 |
| ACD/LogD (pH 7.4): | 1.58 |
| ACD/BCF (pH 7.4): | 8.84 |
| ACD/KOC (pH 7.4): | 156.09 |
| Polar Surface Area: | 75 Å2 |
| Polarizability: | 23.8±0.5 10-24cm3 |
| Surface Tension: | 44.2±3.0 dyne/cm |
| Molar Volume: | 195.4±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) = 2.30 Log Kow (Exper. database match) = 1.77 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.32 (Adapted Stein & Brown method) Melting Pt (deg C): 242.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-011 (Modified Grain method) MP (exp database): 173 deg C Subcooled liquid VP: 6.61E-010 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): 866.5 log Kow used: 1.77 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1600 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1097.8 mg/L Wat Sol (Exper. database match) = 1600.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.13E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.960E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (exp database) Log Kaw used: -10.678 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4511 Biowin2 (Non-Linear Model) : 0.1121 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4649 (weeks-months) Biowin4 (Primary Survey Model) : 3.3534 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2118 Biowin6 (MITI Non-Linear Model): 0.0778 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1053 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): 8.81E-008 Pa (6.61E-010 mm Hg) Log Koa (Koawin est ): 12.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34 Octanol/air (Koa) model: 0.689 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.8336 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.312 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 245.6 Log Koc: 2.390 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 = 0.663 (BCF = 4.602) log Kow used: 1.77 (expkow database) Volatilization from Water: Henry LC: 5.13E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.754E+009 hours (7.31E+007 days) Half-Life from Model Lake : 1.914E+010 hours (7.974E+008 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.00174 1.54 1000 Water 27.6 900 1000 Soil 72.3 1.8e+003 1000 Sediment 0.0844 8.1e+003 0 Persistence Time: 1.29e+003 hr
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