Butobarbital C10H16N2O3 structure – Flashcards
Flashcard maker : Rebecca Baker
Contents
| Molecular Formula | C10H16N2O3 |
| Average mass | 212.246 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | |
| Flash Point | |
| Molar Refractivity | 53.4±0.3 cm3 |
| Polarizability | 21.2±0.5 10-24cm3 |
| Surface Tension | 33.8±3.0 dyne/cm |
| Molar Volume | 194.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | |
| Vapour Pressure: | |
| Enthalpy of Vaporization: | |
| Flash Point: | |
| Index of Refraction: | 1.461 |
| Molar Refractivity: | 53.4±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.71 |
| ACD/LogD (pH 5.5): | 1.77 |
| ACD/BCF (pH 5.5): | 12.97 |
| ACD/KOC (pH 5.5): | 217.72 |
| ACD/LogD (pH 7.4): | 1.66 |
| ACD/BCF (pH 7.4): | 10.03 |
| ACD/KOC (pH 7.4): | 168.32 |
| Polar Surface Area: | 75 Å2 |
| Polarizability: | 21.2±0.5 10-24cm3 |
| Surface Tension: | 33.8±3.0 dyne/cm |
| Molar Volume: | 194.6±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) = 1.59 Log Kow (Exper. database match) = 1.73 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.05 (Adapted Stein & Brown method) Melting Pt (deg C): 227.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.12E-010 (Modified Grain method) MP (exp database): 128.5 deg C Subcooled liquid VP: 4.46E-009 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): 1260 log Kow used: 1.73 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4880 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1300.7 mg/L Wat Sol (Exper. database match) = 4880.00 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 : 6.36E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.132E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (exp database) Log Kaw used: -10.585 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5710 Biowin2 (Non-Linear Model) : 0.5288 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8163 (weeks ) Biowin4 (Primary Survey Model) : 3.6571 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3468 Biowin6 (MITI Non-Linear Model): 0.1906 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1289 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): 5.95E-007 Pa (4.46E-009 mm Hg) Log Koa (Koawin est ): 12.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.04 Octanol/air (Koa) model: 0.507 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.0194 E-12 cm3/molecule-sec Half-Life = 0.822 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.858 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 68.36 Log Koc: 1.835 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 = 0.632 (BCF = 4.286) log Kow used: 1.73 (expkow database) Volatilization from Water: Henry LC: 6.36E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.341E+009 hours (5.588E+007 days) Half-Life from Model Lake : 1.463E+010 hours (6.096E+008 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.000293 19.7 1000 Water 26.1 360 1000 Soil 73.8 720 1000 Sediment 0.0718 3.24e+003 0 Persistence Time: 678 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
