Try beta.chemspider
- 2 of 3 defined stereocentres
(10S,12S)-12-Hydroxy-6,6,10,11-tetramethyl-4-propyl-7,8,11,12-tetrahydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one
O=C/4Oc2c(c3OC(CCc3c1O[C@H](C(C)[C@H](O)c12)C)(C)C)\C(=C\4)CCC
InChI=1S/C22H28O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h10-12,18,24H,6-9H2,1-5H3/t11?,12-,18-/m0/s1
YPUTYHJWWMYIGF-KESLLWIESA-N
CSID:8604792, http://www.chemspider.com/Chemical-Structure.8604792.html (accessed 06:31, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.98 (Adapted Stein & Brown method) Melting Pt (deg C): 213.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-012 (Modified Grain method) Subcooled liquid VP: 1.51E-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): 67.41 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 133.26 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.069E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0245 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4468 (weeks-months) Biowin4 (Primary Survey Model) : 3.4959 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3633 Biowin6 (MITI Non-Linear Model): 0.0287 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2491 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): 2.01E-008 Pa (1.51E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 149 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 523.5215 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.710 Min Ozone Reaction: OVERALL Ozone Rate Constant = 860.827515 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.917 Min 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 : 72.23 Log Koc: 1.859 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 = 1.407 (BCF = 25.52) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 1.07E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.057E+011 hours (4.405E+009 days) Half-Life from Model Lake : 1.153E+012 hours (4.806E+010 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 0.000473 0.03 1000 Water 16.4 900 1000 Soil 83.4 1.8e+003 1000 Sediment 0.213 8.1e+003 0 Persistence Time: 1.39e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight