- 2 of 4 defined stereocentres
(8aS,9S)-9-{[3-(Dimethylamino)propyl]amino}-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one
CN(C)CCCN[C@@H]1c2cc3c(cc2C(C4[C@@H]1COC4=O)c5cc(c(c(c5)OC)O)OC)OCO3
InChI=1S/C26H32N2O7/c1-28(2)7-5-6-27-24-16-11-19-18(34-13-35-19)10-15(16)22(23-17(24)12-33-26(23)30)14-8-20(31-3)25(29)21(9-14)32-4/h8-11,17,22-24,27,29H,5-7,12-13H2,1-4H3/t17-,22?,23?,24+/m0/s1
YPFPNLDTVOTTIA-MQFPMGNJSA-N
CSID:332703, http://www.chemspider.com/Chemical-Structure.332703.html (accessed 12:14, 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) = -1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.26 (Adapted Stein & Brown method) Melting Pt (deg C): 265.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.07E-015 (Modified Grain method) Subcooled liquid VP: 2.6E-012 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): 1.014e+005 log Kow used: -1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14588 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.825E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.23 (KowWin est) Log Kaw used: -20.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.705 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8580 Biowin2 (Non-Linear Model) : 0.9798 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8345 (months ) Biowin4 (Primary Survey Model) : 3.3242 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4388 Biowin6 (MITI Non-Linear Model): 0.0379 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3636 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): 3.47E-010 Pa (2.6E-012 mm Hg) Log Koa (Koawin est ): 19.705 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.65E+003 Octanol/air (Koa) model: 1.24E+007 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 = 386.9447 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.902 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.145E+005 Log Koc: 5.059 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 = 0.500 (BCF = 3.162) log Kow used: -1.23 (estimated) Volatilization from Water: Henry LC: 2.84E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.543E+019 hours (1.893E+018 days) Half-Life from Model Lake : 4.956E+020 hours (2.065E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.07e-010 0.663 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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