Try beta.chemspider
3-(2-Hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol
CCCC(Cc1cc(c2c(c1)OC(C3C2C=C(CC3)C)(C)C)O)O
InChI=1S/C21H30O3/c1-5-6-15(22)10-14-11-18(23)20-16-9-13(2)7-8-17(16)21(3,4)24-19(20)12-14/h9,11-12,15-17,22-23H,5-8,10H2,1-4H3
AELPELOAXYOPMS-UHFFFAOYSA-N
CSID:113390, http://www.chemspider.com/Chemical-Structure.113390.html (accessed 11:12, Apr 26, 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) = 6.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.94 (Adapted Stein & Brown method) Melting Pt (deg C): 184.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-010 (Modified Grain method) Subcooled liquid VP: 1.22E-008 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): 0.6677 log Kow used: 6.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1146 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.93E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.713E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.06 (KowWin est) Log Kaw used: -9.438 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.498 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9221 Biowin2 (Non-Linear Model) : 0.8831 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2653 (weeks-months) Biowin4 (Primary Survey Model) : 3.3267 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2761 Biowin6 (MITI Non-Linear Model): 0.0986 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2069 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): 1.63E-006 Pa (1.22E-008 mm Hg) Log Koa (Koawin est ): 15.498 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84 Octanol/air (Koa) model: 773 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 317.6392 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.245 Min 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): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.997E+004 Log Koc: 4.477 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 = 3.316 (BCF = 2069) log Kow used: 6.06 (estimated) Volatilization from Water: Henry LC: 8.93E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.192E+008 hours (4.966E+006 days) Half-Life from Model Lake : 1.3E+009 hours (5.418E+007 days) Removal In Wastewater Treatment: Total removal: 92.39 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.62 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 0.00218 0.357 1000 Water 3.33 900 1000 Soil 43.5 1.8e+003 1000 Sediment 53.1 8.1e+003 0 Persistence Time: 3.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight