Try beta.chemspider
- 3 of 4 defined stereocentres
(3S,4S,5S)-3,4-Bis[(benzyloxy)methyl]-2,5-diphenyltetrahydro-2-furanol
OC2(O[C@H](c1ccccc1)[C@@H]([C@H]2COCc3ccccc3)COCc4ccccc4)c5ccccc5
InChI=1S/C32H32O4/c33-32(28-19-11-4-12-20-28)30(24-35-22-26-15-7-2-8-16-26)29(23-34-21-25-13-5-1-6-14-25)31(36-32)27-17-9-3-10-18-27/h1-20,29-31,33H,21-24H2/t29-,30-,31-,32?/m1/s1
NUQSFFICFCVTLQ-DKZWVQASSA-N
CSID:9082219, http://www.chemspider.com/Chemical-Structure.9082219.html (accessed 23:41, Jul 5, 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.81 (Adapted Stein & Brown method) Melting Pt (deg C): 255.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.48E-016 (Modified Grain method) Subcooled liquid VP: 2.47E-013 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): 0.01803 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011885 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.16E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.624E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -14.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1949 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9870 (months ) Biowin4 (Primary Survey Model) : 2.9912 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4787 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1565 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): 3.29E-011 Pa (2.47E-013 mm Hg) Log Koa (Koawin est ): 21.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.11E+004 Octanol/air (Koa) model: 2.56E+008 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 = 78.7602 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.630 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5.53E+004 Log Koc: 4.743 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 = 4.018 (BCF = 1.043e+004) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 3.16E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.062E+013 hours (1.692E+012 days) Half-Life from Model Lake : 4.431E+014 hours (1.846E+013 days) Removal In Wastewater Treatment: Total removal: 92.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.86 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 0.000489 3.26 1000 Water 2.12 1.44e+003 1000 Soil 48.3 2.88e+003 1000 Sediment 49.6 1.3e+004 0 Persistence Time: 5.4e+003 hr
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