Try beta.chemspider
- 5 of 5 defined stereocentres
(2S,3R)-6-(3-Furyl)-3-methyl-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-2-hexanyl hydrogen sulfate
O=S(=O)(O)O[C@H]([C@@H](CCCc1ccoc1)C)C[C@H]3C(=C/C[C@H]2C(C)(C)CCC[C@@]23C)\C
InChI=1S/C25H40O5S/c1-18-10-11-23-24(3,4)13-7-14-25(23,5)21(18)16-22(30-31(26,27)28)19(2)8-6-9-20-12-15-29-17-20/h10,12,15,17,19,21-23H,6-9,11,13-14,16H2,1-5H3,(H,26,27,28)/t19-,21+,22+,23+,25-/m1/s1
HXCWHJGIRYQQDZ-WTGOJFTASA-N
CSID:8025937, http://www.chemspider.com/Chemical-Structure.8025937.html (accessed 15:09, Jun 14, 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) = 6.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.04 (Adapted Stein & Brown method) Melting Pt (deg C): 227.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-013 (Modified Grain method) Subcooled liquid VP: 1.94E-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): 0.005574 log Kow used: 6.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.923 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.389E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.34 (KowWin est) Log Kaw used: -5.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2189 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6998 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8193 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3714 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3667 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): 2.59E-009 Pa (1.94E-011 mm Hg) Log Koa (Koawin est ): 12.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E+003 Octanol/air (Koa) model: 0.344 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.965 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.7921 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.609 Hrs 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.466E+007 Log Koc: 7.392 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 = 1.750 (BCF = 56.23) log Kow used: 6.34 (estimated) Volatilization from Water: Henry LC: 3.82E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.261E+004 hours (1359 days) Half-Life from Model Lake : 3.559E+005 hours (1.483E+004 days) Removal In Wastewater Treatment: Total removal: 93.17 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.39 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 0.00203 0.419 1000 Water 1.17 4.32e+003 1000 Soil 43.5 8.64e+003 1000 Sediment 55.3 3.89e+004 0 Persistence Time: 9.69e+003 hr
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