Try beta.chemspider
- 4 of 4 defined stereocentres
(4R,5R)-4-[(1S)-2-(1,3-Dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-5-[(2R)-2-oxiranyl]-1,3-dioxolane
O([C@@H](CC1SCCCS1)[C@H]3OC(O[C@@H]3[C@@H]2OC2)(C)C)C
InChI=1S/C14H24O4S2/c1-14(2)17-12(13(18-14)10-8-16-10)9(15-3)7-11-19-5-4-6-20-11/h9-13H,4-8H2,1-3H3/t9-,10+,12+,13+/m0/s1
NEABRTPGNIULNF-XKAARJIMSA-N
CSID:8240188, http://www.chemspider.com/Chemical-Structure.8240188.html (accessed 21:22, May 21, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.44 (Adapted Stein & Brown method) Melting Pt (deg C): 138.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-006 (Modified Grain method) Subcooled liquid VP: 3.08E-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): 59.79 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2459.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.559E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -11.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9784 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2442 (months ) Biowin4 (Primary Survey Model) : 3.1930 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0391 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2280 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): 0.00411 Pa (3.08E-005 mm Hg) Log Koa (Koawin est ): 13.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000731 Octanol/air (Koa) model: 14.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0257 Mackay model : 0.0552 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.4243 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.604 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0405 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.027E-003 L/mol-sec Ka Half-Life at pH 7: 213.935 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.277 (BCF = 18.9) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 1.55E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.762E+009 hours (2.818E+008 days) Half-Life from Model Lake : 7.377E+010 hours (3.074E+009 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 8.99e-007 1.21 1000 Water 13.9 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 0.136 1.3e+004 0 Persistence Time: 2.42e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight