Try beta.chemspider
- 1 of 1 defined stereocentres
(4S)-4-Isopropyl-2-methyl-4,5-dihydro-1,3-oxazole
N\1=C(\OC[C@@H]/1C(C)C)C
InChI=1S/C7H13NO/c1-5(2)7-4-9-6(3)8-7/h5,7H,4H2,1-3H3/t7-/m1/s1
FOPMZVNMDQVZKG-SSDOTTSWSA-N
CSID:5306441, http://www.chemspider.com/Chemical-Structure.5306441.html (accessed 12:00, Jul 1, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 158.26 (Adapted Stein & Brown method) Melting Pt (deg C): -9.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 383.5 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1678.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.78E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.191E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -2.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.297 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6870 Biowin2 (Non-Linear Model) : 0.7690 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9181 (weeks ) Biowin4 (Primary Survey Model) : 3.6642 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3165 Biowin6 (MITI Non-Linear Model): 0.2534 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3510 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): 331 Pa (2.48 mm Hg) Log Koa (Koawin est ): 5.297 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07E-009 Octanol/air (Koa) model: 4.86E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.28E-007 Mackay model : 7.26E-007 Octanol/air (Koa) model: 3.89E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.0268 E-12 cm3/molecule-sec Half-Life = 0.821 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.853 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.27E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.05 Log Koc: 1.592 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 = 1.456 (BCF = 28.55) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 7.78E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.638 hours Half-Life from Model Lake : 199.7 hours (8.321 days) Removal In Wastewater Treatment: Total removal: 8.01 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 percent Total to Air: 3.81 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.12 19.7 1000 Water 23.3 360 1000 Soil 74.3 720 1000 Sediment 0.27 3.24e+003 0 Persistence Time: 425 hr
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