Try beta.chemspider
- 4 of 4 defined stereocentres
(2'R,4S,4'R,5S)-5-(Dichloromethyl)-2'-(4-methoxyphenyl)-2,2-dimethyl-4,4'-bi-1,3-dioxan-5-ol
ClC(Cl)[C@@]1(O)[C@@H](OC(OC1)(C)C)[C@@H]2O[C@@H](OCC2)c3ccc(OC)cc3
InChI=1S/C18H24Cl2O6/c1-17(2)24-10-18(21,16(19)20)14(26-17)13-8-9-23-15(25-13)11-4-6-12(22-3)7-5-11/h4-7,13-16,21H,8-10H2,1-3H3/t13-,14+,15-,18+/m1/s1
AEDDOMPOTLHONX-FSZRXZPDSA-N
CSID:8606928, http://www.chemspider.com/Chemical-Structure.8606928.html (accessed 20:58, May 11, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.51 (Adapted Stein & Brown method) Melting Pt (deg C): 193.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.71E-011 (Modified Grain method) Subcooled liquid VP: 2.74E-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): 11.83 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 890.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.134E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -14.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.554 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2945 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4357 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7902 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1033 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7470 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): 3.65E-007 Pa (2.74E-009 mm Hg) Log Koa (Koawin est ): 17.554 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.21 Octanol/air (Koa) model: 8.79E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.8584 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.905 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.895 (BCF = 78.49) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 1.6E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.385E+012 hours (3.077E+011 days) Half-Life from Model Lake : 8.056E+013 hours (3.357E+012 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 1.23e-007 1.81 1000 Water 5.15 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.391 3.89e+004 0 Persistence Time: 7.37e+003 hr
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