7'-Allyl-7'-(hydroxymethyl)-4a'-methyl-3',4',4a',4b',5',6',7',8',8a',9'-decahydro-1'H-spiro[1,3-dioxolane-2,2'-phenanthrene]-5',8'-diol
CC12CCC3(CC1=CCC4C2C(CC(C4O)(CC=C)CO)O)OCCO3
InChI=1S/C21H32O5/c1-3-6-20(13-22)12-16(23)17-15(18(20)24)5-4-14-11-21(25-9-10-26-21)8-7-19(14,17)2/h3-4,15-18,22-24H,1,5-13H2,2H3
UATRNPBZSKTJEY-UHFFFAOYSA-N
CSID:3835767, http://www.chemspider.com/Chemical-Structure.3835767.html (accessed 17:16, Apr 20, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.83 (Adapted Stein & Brown method) Melting Pt (deg C): 205.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.15E-013 (Modified Grain method) Subcooled liquid VP: 6.56E-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): 14.92 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 651.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.620E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -9.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1963 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2199 (months ) Biowin4 (Primary Survey Model) : 3.2304 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6289 Biowin6 (MITI Non-Linear Model): 0.1334 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2868 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): 8.75E-009 Pa (6.56E-011 mm Hg) Log Koa (Koawin est ): 12.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 343 Octanol/air (Koa) model: 0.46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.974 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 166.9571 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.769 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 Hrs 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 : 44.42 Log Koc: 1.648 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 = 1.582 (BCF = 38.16) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 1.19E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.393E+007 hours (3.914E+006 days) Half-Life from Model Lake : 1.025E+009 hours (4.27E+007 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 0.0296 1.04 1000 Water 16 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 0.364 1.3e+004 0 Persistence Time: 1.57e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight