Try beta.chemspider
7,19-Dihydroxy-6,18-epoxykaur-16-en-18-one
CC12CCCC3(C1C(C(C45C2CCC(C4)C(=C)C5)O)OC3=O)CO
InChI=1S/C20H28O4/c1-11-8-20-9-12(11)4-5-13(20)18(2)6-3-7-19(10-21)15(18)14(16(20)22)24-17(19)23/h12-16,21-22H,1,3-10H2,2H3
RDUNXXWNAKBVER-UHFFFAOYSA-N
CSID:546077, http://www.chemspider.com/Chemical-Structure.546077.html (accessed 13:55, Jun 28, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.20 (Adapted Stein & Brown method) Melting Pt (deg C): 197.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.18E-012 (Modified Grain method) Subcooled liquid VP: 6.06E-010 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): 1.343 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.351 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.990E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -7.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.171 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5291 Biowin2 (Non-Linear Model) : 0.3620 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2883 (weeks-months) Biowin4 (Primary Survey Model) : 3.3956 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8545 Biowin6 (MITI Non-Linear Model): 0.5235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5727 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): 8.08E-008 Pa (6.06E-010 mm Hg) Log Koa (Koawin est ): 12.171 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.1 Octanol/air (Koa) model: 0.364 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.6500 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.499 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 214.5 Log Koc: 2.331 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 = 2.699 (BCF = 499.5) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 4.24E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.518E+006 hours (1.049E+005 days) Half-Life from Model Lake : 2.747E+007 hours (1.144E+006 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.0879 2.65 1000 Water 14.8 900 1000 Soil 76.1 1.8e+003 1000 Sediment 9.03 8.1e+003 0 Persistence Time: 1.25e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight