- 6 of 6 defined stereocentres
(3R,4S,5S,6R)-5-Methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yl carbamate
CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)N)OC)C
InChI=1S/C17H27NO5/c1-10(2)5-6-12-16(3,23-12)14-13(20-4)11(22-15(18)19)7-8-17(14)9-21-17/h5,11-14H,6-9H2,1-4H3,(H2,18,19)/t11-,12-,13-,14-,16+,17+/m1/s1
DBJJYYOGHACTNG-HGDXVPPDSA-N
CSID:111566, http://www.chemspider.com/Chemical-Structure.111566.html (accessed 11:17, Apr 20, 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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.20 (Adapted Stein & Brown method) Melting Pt (deg C): 142.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-006 (Modified Grain method) Subcooled liquid VP: 2.01E-005 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): 147.2 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4545.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.35E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.752E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -11.660 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7378 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9831 (months ) Biowin4 (Primary Survey Model) : 3.2358 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0064 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1722 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): 0.00268 Pa (2.01E-005 mm Hg) Log Koa (Koawin est ): 13.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00112 Octanol/air (Koa) model: 13.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0389 Mackay model : 0.0822 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.4008 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.800 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0605 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.26 Log Koc: 1.559 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.427E-006 L/mol-sec Kb Half-Life at pH 8: 9048.823 years Kb Half-Life at pH 7: 9.049E+004 years Total Ka (acid-catalyzed) at 25 deg C : 1.940E-001 L/mol-sec Ka Half-Life at pH 7: 1.132 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.897 (BCF = 7.892) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 5.35E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.974E+010 hours (8.226E+008 days) Half-Life from Model Lake : 2.154E+011 hours (8.973E+009 days) Removal In Wastewater Treatment: Total removal: 2.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 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 3.89e-007 0.457 1000 Water 21.7 1.44e+003 1000 Soil 78.2 2.88e+003 1000 Sediment 0.0934 1.3e+004 0 Persistence Time: 1.96e+003 hr
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