Flashcards and Answers – Dienestrol C18H18O2 structure
Flashcard maker : Emily Kemp
Molecular Formula | C18H18O2 |
Average mass | 266.334 Da |
Density | 1.1±0.1 g/cm3 |
Boiling Point | 395.4±22.0 °C at 760 mmHg |
Flash Point | 181.4±16.9 °C |
Molar Refractivity | 83.3±0.3 cm3 |
Polarizability | 33.0±0.5 10-24cm3 |
Surface Tension | 47.4±3.0 dyne/cm |
Molar Volume | 235.9±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.1±0.1 g/cm3 |
Boiling Point: | 395.4±22.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
Enthalpy of Vaporization: | 67.1±3.0 kJ/mol |
Flash Point: | 181.4±16.9 °C |
Index of Refraction: | 1.624 |
Molar Refractivity: | 83.3±0.3 cm3 |
#H bond acceptors: | 2 |
#H bond donors: | 2 |
#Freely Rotating Bonds: | 3 |
#Rule of 5 Violations: | 1 |
ACD/LogP: | 5.41 |
ACD/LogD (pH 5.5): | 4.50 |
ACD/BCF (pH 5.5): | 1537.38 |
ACD/KOC (pH 5.5): | 6648.05 |
ACD/LogD (pH 7.4): | 4.49 |
ACD/BCF (pH 7.4): | 1534.85 |
ACD/KOC (pH 7.4): | 6637.10 |
Polar Surface Area: | 40 Å2 |
Polarizability: | 33.0±0.5 10-24cm3 |
Surface Tension: | 47.4±3.0 dyne/cm |
Molar Volume: | 235.9±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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.76 (Adapted Stein & Brown method) Melting Pt (deg C): 152.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-008 (Modified Grain method) Subcooled liquid VP: 2.18E-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): 1.694 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.423 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.255E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -9.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.200 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8524 Biowin2 (Non-Linear Model) : 0.7396 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7233 (weeks-months) Biowin4 (Primary Survey Model) : 3.5428 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1272 Biowin6 (MITI Non-Linear Model): 0.0419 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0721 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): 2.91E-005 Pa (2.18E-007 mm Hg) Log Koa (Koawin est ): 15.200 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.103 Octanol/air (Koa) model: 389 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.788 Mackay model : 0.892 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.2177 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.826 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4928.040039 E-17 cm3/molecule-sec Half-Life = 0.000 Days (at 7E11 mol/cm3) Half-Life = 0.335 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.692E+005 Log Koc: 5.755 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 = 3.478 (BCF = 3004) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 4.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.302E+008 hours (9.593E+006 days) Half-Life from Model Lake : 2.512E+009 hours (1.047E+008 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 6.55e-005 0.00554 1000 Water 6.73 900 1000 Soil 55.7 1.8e+003 1000 Sediment 37.6 8.1e+003 0 Persistence Time: 2.2e+003 hr
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