Try beta.chemspider
- 6 of 6 defined stereocentres
(4R,6S)-4-Hydroxy-6-{2-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydro-1-naphthalenyl]ethyl}tetrahydro-2H-pyran-2-one
C[C@H]1C=CC2=CCC[C@@H]([C@@H]2[C@H]1CC[C@H]3C[C@H](CC(=O)O3)O)O
InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14-,15-,16-,18-/m0/s1
WWSNTLOVYSRDEL-TVKPWXLESA-N
CSID:3572094, http://www.chemspider.com/Chemical-Structure.3572094.html (accessed 12:28, Jun 29, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.85 (Adapted Stein & Brown method) Melting Pt (deg C): 178.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-011 (Modified Grain method) Subcooled liquid VP: 7.71E-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): 117 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 146.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.685E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -7.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0933 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9822 (weeks ) Biowin4 (Primary Survey Model) : 3.8935 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7380 Biowin6 (MITI Non-Linear Model): 0.3247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7820 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.03E-007 Pa (7.71E-010 mm Hg) Log Koa (Koawin est ): 9.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.2 Octanol/air (Koa) model: 0.00119 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.0872 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.7770 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.502 Min Reaction With Nitrate Radicals May Be Important! 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 : 76.06 Log Koc: 1.881 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 = 1.088 (BCF = 12.26) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 1.05E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.761E+005 hours (4.067E+004 days) Half-Life from Model Lake : 1.065E+007 hours (4.437E+005 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 0.0237 0.22 1000 Water 28.5 360 1000 Soil 71.4 720 1000 Sediment 0.151 3.24e+003 0 Persistence Time: 441 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight