- 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 (chloroacetyl)carbamate
CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)NC(=O)CCl)OC)C
InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1
MSHZHSPISPJWHW-PVDLLORBSA-N
CSID:328427, http://www.chemspider.com/Chemical-Structure.328427.html (accessed 10:23, Mar 21, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.65 (Adapted Stein & Brown method) Melting Pt (deg C): 224.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-011 (Modified Grain method) Subcooled liquid VP: 6.13E-009 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): 18.05 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 227.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Imides Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.69E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.307E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -11.402 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.002 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9651 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6876 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8312 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1271 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1609 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): 8.17E-007 Pa (6.13E-009 mm Hg) Log Koa (Koawin est ): 14.002 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.67 Octanol/air (Koa) model: 24.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.6670 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.799 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): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 59.62 Log Koc: 1.775 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.637E-003 L/mol-sec Kb Half-Life at pH 8: 8.329 years Kb Half-Life at pH 7: 83.290 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 = 1.300 (BCF = 19.93) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 9.69E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.211E+010 hours (5.047E+008 days) Half-Life from Model Lake : 1.321E+011 hours (5.506E+009 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 5.55e-005 0.457 1000 Water 10.8 4.32e+003 1000 Soil 89.1 8.64e+003 1000 Sediment 0.119 3.89e+004 0 Persistence Time: 5.06e+003 hr
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