Try beta.chemspider
- 4 of 4 defined stereocentres
5-[(2R,3R,4S,5S)-5-(3,4-Dimethoxyphenyl)-3,4-dimethyltetrahydro-2-furanyl]-1,3-benzodioxole
C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C
InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3/t12-,13+,20-,21+/m0/s1
HSMDOSKNXLVXIP-WVGOSAFVSA-N
CSID:7827829, http://www.chemspider.com/Chemical-Structure.7827829.html (accessed 23:48, Jun 3, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.32 (Adapted Stein & Brown method) Melting Pt (deg C): 173.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-008 (Modified Grain method) Subcooled liquid VP: 9.57E-007 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): 7.613 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.32E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.688E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -7.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2004 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2693 (weeks-months) Biowin4 (Primary Survey Model) : 3.4585 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1388 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3734 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): 0.000128 Pa (9.57E-007 mm Hg) Log Koa (Koawin est ): 10.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0235 Octanol/air (Koa) model: 0.0218 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.459 Mackay model : 0.653 Octanol/air (Koa) model: 0.635 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 342.2882 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.499 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.556 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 108.7 Log Koc: 2.036 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 = 1.889 (BCF = 77.48) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 6.32E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.749E+006 hours (7.287E+004 days) Half-Life from Model Lake : 1.908E+007 hours (7.95E+005 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.00722 0.594 1000 Water 13.6 900 1000 Soil 85.7 1.8e+003 1000 Sediment 0.709 8.1e+003 0 Persistence Time: 1.52e+003 hr
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