- 2 of 2 defined stereocentres
3-[(2R,3R)-2-(3,4-Dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-propanol
O(c1ccc(cc1OC)[C@@H]3Oc2c(OC)cc(cc2[C@@H]3CO)CCCO)C
InChI=1S/C21H26O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h6-7,9-11,16,20,22-23H,4-5,8,12H2,1-3H3/t16-,20-/m0/s1
UVPCDEDIFJYIPT-JXFKEZNVSA-N
CSID:8698840, http://www.chemspider.com/Chemical-Structure.8698840.html (accessed 09:23, Mar 29, 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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.48 (Adapted Stein & Brown method) Melting Pt (deg C): 217.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-013 (Modified Grain method) Subcooled liquid VP: 2.59E-011 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): 6.782 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5454 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.95E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.642E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -12.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5237 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3095 (weeks-months) Biowin4 (Primary Survey Model) : 3.7378 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8168 Biowin6 (MITI Non-Linear Model): 0.7962 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0057 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): 3.45E-009 Pa (2.59E-011 mm Hg) Log Koa (Koawin est ): 15.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 869 Octanol/air (Koa) model: 1.31E+003 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 = 178.3551 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.720 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 : 1975 Log Koc: 3.296 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 = 1.186 (BCF = 15.33) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 8.95E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.266E+011 hours (5.274E+009 days) Half-Life from Model Lake : 1.381E+012 hours (5.754E+010 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.91 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 0.00313 1.44 1000 Water 12.3 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.544 8.1e+003 0 Persistence Time: 1.76e+003 hr
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