Try beta.chemspider
- 2 of 2 defined stereocentres
(4S,4'S)-2,2'-(2,2-Propanediyl)bis(4-phenyl-4,5-dihydro-1,3-oxazole)
CC(C)(C1=N[C@H](CO1)c2ccccc2)C3=N[C@H](CO3)c4ccccc4
InChI=1S/C21H22N2O2/c1-21(2,19-22-17(13-24-19)15-9-5-3-6-10-15)20-23-18(14-25-20)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m1/s1
JTNVCJCSECAMLD-QZTJIDSGSA-N
CSID:589104, http://www.chemspider.com/Chemical-Structure.589104.html (accessed 13:02, Apr 25, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.29 (Adapted Stein & Brown method) Melting Pt (deg C): 184.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-008 (Modified Grain method) Subcooled liquid VP: 8.55E-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): 0.03509 log Kow used: 6.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.069547 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.307E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.25 (KowWin est) Log Kaw used: -8.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6606 Biowin2 (Non-Linear Model) : 0.5337 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2920 (weeks-months) Biowin4 (Primary Survey Model) : 3.2216 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1122 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3491 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): 0.000114 Pa (8.55E-007 mm Hg) Log Koa (Koawin est ): 14.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0263 Octanol/air (Koa) model: 62.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.487 Mackay model : 0.678 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.2476 E-12 cm3/molecule-sec Half-Life = 0.393 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.711 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.583 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.56E+004 Log Koc: 4.551 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 = 4.115 (BCF = 1.304e+004) log Kow used: 6.25 (estimated) Volatilization from Water: Henry LC: 1.72E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.225E+006 hours (2.594E+005 days) Half-Life from Model Lake : 6.791E+007 hours (2.83E+006 days) Removal In Wastewater Treatment: Total removal: 92.97 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.20 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 0.00146 9.42 1000 Water 2.62 900 1000 Soil 45.2 1.8e+003 1000 Sediment 52.2 8.1e+003 0 Persistence Time: 3.61e+003 hr
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