Try beta.chemspider
- 4 of 4 defined stereocentres
(1alpha,2beta)-9-Methoxy-3,12-didehydrogalanthan-1,2,10-triol
COc1cc2c(cc1O)[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(C2)CC4)O)O
InChI=1S/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3/t12-,14-,15+,16+/m0/s1
CKAHWDNDUGDSLE-ARLBYUKCSA-N
CSID:391806, http://www.chemspider.com/Chemical-Structure.391806.html (accessed 22:30, Jun 15, 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) = 0.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.53 (Adapted Stein & Brown method) Melting Pt (deg C): 187.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72E-011 (Modified Grain method) Subcooled liquid VP: 2.88E-009 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): 9.432e+004 log Kow used: 0.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5536e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.83E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.309E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.22 (KowWin est) Log Kaw used: -15.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0244 Biowin2 (Non-Linear Model) : 0.9338 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5483 (weeks-months) Biowin4 (Primary Survey Model) : 3.4495 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3826 Biowin6 (MITI Non-Linear Model): 0.0881 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2688 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): 3.84E-007 Pa (2.88E-009 mm Hg) Log Koa (Koawin est ): 15.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.81 Octanol/air (Koa) model: 1.01E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.4967 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.559 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 86.62 Log Koc: 1.938 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: 0.22 (estimated) Volatilization from Water: Henry LC: 9.83E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.013E+014 hours (4.221E+012 days) Half-Life from Model Lake : 1.105E+015 hours (4.605E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 5.28e-008 0.407 1000 Water 45.3 900 1000 Soil 54.6 1.8e+003 1000 Sediment 0.0884 8.1e+003 0 Persistence Time: 987 hr
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