Try beta.chemspider
- 2 of 2 defined stereocentres
1-[(6S,8R)-6-Methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
O3c4cc2O[C@](N1CCCC1)(C[C@@H](c2cc4OC3)c5cc(OC)c(OC)c(OC)c5)C
InChI=1S/C24H29NO6/c1-24(25-7-5-6-8-25)13-17(15-9-21(26-2)23(28-4)22(10-15)27-3)16-11-19-20(30-14-29-19)12-18(16)31-24/h9-12,17H,5-8,13-14H2,1-4H3/t17-,24+/m1/s1
LCDPJXWAINCJQE-OSPHWJPCSA-N
CSID:5360941, http://www.chemspider.com/Chemical-Structure.5360941.html (accessed 05:07, Jun 13, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.42 (Adapted Stein & Brown method) Melting Pt (deg C): 210.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-010 (Modified Grain method) Subcooled liquid VP: 3.58E-008 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): 5.935 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24603 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.648E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -11.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5212 Biowin2 (Non-Linear Model) : 0.7969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4112 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0954 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5409 Biowin6 (MITI Non-Linear Model): 0.1766 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4416 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): 4.77E-006 Pa (3.58E-008 mm Hg) Log Koa (Koawin est ): 16.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.628 Octanol/air (Koa) model: 2.64E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 293.0439 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.280 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.213E+005 Log Koc: 5.625 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 = 2.494 (BCF = 312.2) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 3.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.776E+010 hours (1.573E+009 days) Half-Life from Model Lake : 4.119E+011 hours (1.716E+010 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 1.88e-006 0.876 1000 Water 3.91 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 2.48 3.89e+004 0 Persistence Time: 8.24e+003 hr
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