Try beta.chemspider
- 2 of 2 defined stereocentres
2-Methyl-2-propanyl (4R)-4-[(R)-hydroxy(2-tridecyl-1-cyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
O=C(OC(C)(C)C)N1C(OC[C@@H]1[C@H](O)\C2=C(/CCCCCCCCCCCCC)C2)(C)C
InChI=1S/C27H49NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(21)24(29)23-20-31-27(5,6)28(23)25(30)32-26(2,3)4/h23-24,29H,7-20H2,1-6H3/t23-,24-/m1/s1
VIKIOVDWAVCCJZ-DNQXCXABSA-N
CSID:9422989, http://www.chemspider.com/Chemical-Structure.9422989.html (accessed 05:00, Jun 18, 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) = 9.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.71 (Adapted Stein & Brown method) Melting Pt (deg C): 208.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-012 (Modified Grain method) Subcooled liquid VP: 3.58E-010 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): 1.128e-005 log Kow used: 9.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001639 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.150E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.50 (KowWin est) Log Kaw used: -8.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1640 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1797 (months ) Biowin4 (Primary Survey Model) : 3.4716 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2194 Biowin6 (MITI Non-Linear Model): 0.0528 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8066 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): 4.77E-008 Pa (3.58E-010 mm Hg) Log Koa (Koawin est ): 17.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 62.8 Octanol/air (Koa) model: 9.59E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.8328 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.698 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.776E+004 Log Koc: 4.577 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.133E-017 L/mol-sec Kb Half-Life at pH 8: 7.011E+014 years Kb Half-Life at pH 7: 7.011E+015 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 9.50 (estimated) Volatilization from Water: Henry LC: 1.98E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.285E+006 hours (2.619E+005 days) Half-Life from Model Lake : 6.856E+007 hours (2.857E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00199 0.197 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
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