Try beta.chemspider
- 5 of 6 defined stereocentres
(1R,2S,3S,4R)-4-Hydroxy-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]cyclohexyl (chloroacetyl)carbamate
CC(=CC[C@@H]1C(O1)(C)[C@H]2[C@@H]([C@@H](CC[C@@]2(C)O)OC(=O)NC(=O)CCl)OC)C
InChI=1S/C19H30ClNO6/c1-11(2)6-7-13-19(4,27-13)16-15(25-5)12(8-9-18(16,3)24)26-17(23)21-14(22)10-20/h6,12-13,15-16,24H,7-10H2,1-5H3,(H,21,22,23)/t12-,13-,15-,16+,18-,19?/m1/s1
OUUSPVSSNHLIGE-NKNKEJJSSA-N
CSID:4593443, http://www.chemspider.com/Chemical-Structure.4593443.html (accessed 09:21, Jul 4, 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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.92 (Adapted Stein & Brown method) Melting Pt (deg C): 231.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.15E-014 (Modified Grain method) Subcooled liquid VP: 1.03E-011 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): 21.18 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 496.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Imides Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.11E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.543E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: -13.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6187 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6918 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8380 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1539 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8632 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): 1.37E-009 Pa (1.03E-011 mm Hg) Log Koa (Koawin est ): 15.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+003 Octanol/air (Koa) model: 2.08E+003 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 = 163.7751 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.784 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.72 Log Koc: 1.410 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 : 1.143E-001 L/mol-sec Ka Half-Life at pH 7: 1.921 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.226 (BCF = 16.82) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 9.11E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.292E+012 hours (5.382E+010 days) Half-Life from Model Lake : 1.409E+013 hours (5.871E+011 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 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 0.000335 0.454 1000 Water 12.4 4.32e+003 1000 Soil 87.5 8.64e+003 1000 Sediment 0.112 3.89e+004 0 Persistence Time: 4.56e+003 hr
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