Diclazepam C16H12Cl2N2O structure – Flashcards
Flashcard maker : Stephen Sanchez
| Molecular Formula | C16H12Cl2N2O |
| Average mass | 319.185 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 524.6±50.0 °C at 760 mmHg |
| Flash Point | 271.1±30.1 °C |
| Molar Refractivity | 85.5±0.5 cm3 |
| Polarizability | 33.9±0.5 10-24cm3 |
| Surface Tension | 47.5±7.0 dyne/cm |
| Molar Volume | 235.2±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 524.6±50.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 79.9±3.0 kJ/mol |
| Flash Point: | 271.1±30.1 °C |
| Index of Refraction: | 1.647 |
| Molar Refractivity: | 85.5±0.5 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.07 |
| ACD/LogD (pH 5.5): | 3.25 |
| ACD/BCF (pH 5.5): | 173.28 |
| ACD/KOC (pH 5.5): | 1393.45 |
| ACD/LogD (pH 7.4): | 3.25 |
| ACD/BCF (pH 7.4): | 173.32 |
| ACD/KOC (pH 7.4): | 1393.69 |
| Polar Surface Area: | 33 Å2 |
| Polarizability: | 33.9±0.5 10-24cm3 |
| Surface Tension: | 47.5±7.0 dyne/cm |
| Molar Volume: | 235.2±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) = 2.79 Log Kow (Exper. database match) = 3.12 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.01 (Adapted Stein & Brown method) Melting Pt (deg C): 190.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.59E-009 (Modified Grain method) Subcooled liquid VP: 4.14E-007 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): 20.5 log Kow used: 3.12 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55311 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.555E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (exp database) Log Kaw used: -6.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.077 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4409 Biowin2 (Non-Linear Model) : 0.0540 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0264 (months ) Biowin4 (Primary Survey Model) : 3.2620 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0208 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4039 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): 5.52E-005 Pa (4.14E-007 mm Hg) Log Koa (Koawin est ): 10.077 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0543 Octanol/air (Koa) model: 0.00293 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.663 Mackay model : 0.813 Octanol/air (Koa) model: 0.19 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.2527 E-12 cm3/molecule-sec Half-Life = 1.475 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.697 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.855E+004 Log Koc: 4.268 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 = 1.702 (BCF = 50.4) log Kow used: 3.12 (expkow database) Volatilization from Water: Henry LC: 2.7E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.874E+005 hours (1.614E+004 days) Half-Life from Model Lake : 4.226E+006 hours (1.761E+005 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 0.0433 35.4 1000 Water 10.5 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.351 1.3e+004 0 Persistence Time: 2.61e+003 hr
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