Try beta.chemspider
- 2 of 4 defined stereocentres
(5aR,9S)-9-{[2-(Dimethylamino)ethyl]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)CCN[C@@H]1c2cc3c(cc2C([C@@H]4C1COC4=O)c5cc(c(c(c5)OC)O)OC)OCO3
InChI=1S/C25H30N2O7/c1-27(2)6-5-26-23-15-10-18-17(33-12-34-18)9-14(15)21(22-16(23)11-32-25(22)29)13-7-19(30-3)24(28)20(8-13)31-4/h7-10,16,21-23,26,28H,5-6,11-12H2,1-4H3/t16?,21?,22-,23+/m0/s1
PGHGGOHEWBODPG-WVVMFJAESA-N
CSID:332107, http://www.chemspider.com/Chemical-Structure.332107.html (accessed 06:03, Jun 1, 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) = -1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.66 (Adapted Stein & Brown method) Melting Pt (deg C): 259.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-014 (Modified Grain method) Subcooled liquid VP: 5.55E-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): 3.273e+005 log Kow used: -1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48783 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 : 2.14E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.862E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.72 (KowWin est) Log Kaw used: -21.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8647 Biowin2 (Non-Linear Model) : 0.9834 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8655 (months ) Biowin4 (Primary Survey Model) : 3.3444 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4311 Biowin6 (MITI Non-Linear Model): 0.0370 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3895 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): 7.4E-010 Pa (5.55E-012 mm Hg) Log Koa (Koawin est ): 19.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.05E+003 Octanol/air (Koa) model: 5.35E+006 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 = 385.5317 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.975 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 : 6.209E+004 Log Koc: 4.793 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: -1.72 (estimated) Volatilization from Water: Henry LC: 2.14E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.941E+019 hours (2.475E+018 days) Half-Life from Model Lake : 6.481E+020 hours (2.7E+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 7.11e-011 0.666 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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