Try beta.chemspider
- 2 of 2 defined stereocentres
2-Methyl-2-propanyl [(Z)-{[(4R,5R)-4-(diethoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]imino}(methylsulfanyl)methyl]carbamate
O=C(OC(C)(C)C)NC(=N/[C@H]1[C@@H](OC(OC1)(C)C)C(OCC)OCC)/SC
InChI=1S/C18H34N2O6S/c1-9-22-14(23-10-2)13-12(11-24-18(6,7)25-13)19-15(27-8)20-16(21)26-17(3,4)5/h12-14H,9-11H2,1-8H3,(H,19,20,21)/t12-,13-/m1/s1
RPNWUDXWDTWCRT-CHWSQXEVSA-N
CSID:8700800, http://www.chemspider.com/Chemical-Structure.8700800.html (accessed 06:39, Apr 24, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.27 (Adapted Stein & Brown method) Melting Pt (deg C): 164.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.67E-008 (Modified Grain method) Subcooled liquid VP: 1.27E-006 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): 1.331 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 199.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.25E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.877E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -14.877 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.767 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1238 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7951 (months ) Biowin4 (Primary Survey Model) : 3.1090 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3036 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6529 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): 0.000169 Pa (1.27E-006 mm Hg) Log Koa (Koawin est ): 18.767 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0177 Octanol/air (Koa) model: 1.44E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.39 Mackay model : 0.586 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.2581 E-12 cm3/molecule-sec Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.095 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.7 Log Koc: 1.068 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.295 (BCF = 197) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 3.25E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.632E+013 hours (1.513E+012 days) Half-Life from Model Lake : 3.963E+014 hours (1.651E+013 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 2.75e-010 4.19 1000 Water 8.63 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.97 1.3e+004 0 Persistence Time: 2.9e+003 hr
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