- 4 of 9 defined stereocentres
(4aR,6aS,7S,9R)-4a,6a-Dimethyl-9-(methylsulfanyl)-4b,6,6a,7a,8,8a,8b,8c,9,10-decahydro-3'H,4aH-spiro[cyclopropa[4,5]cyclopenta[1,2-a]phenanthrene-7,2'-furan]-2,5'(4'H,5H)-dione
O=C6O[C@@]5([C@@]3(C(C2[C@H](SC)C/C1=C/C(=O)\C=C/[C@]1(C)C2CC3)C4CC45)C)CC6
InChI=1S/C24H30O3S/c1-22-7-4-14(25)10-13(22)11-18(28-3)20-16(22)5-8-23(2)21(20)15-12-17(15)24(23)9-6-19(26)27-24/h4,7,10,15-18,20-21H,5-6,8-9,11-12H2,1-3H3/t15?,16?,17?,18-,20?,21?,22+,23+,24+/m1/s1
PUVHXKFZOCCHEZ-VLKBGAKISA-N
CSID:8494160, http://www.chemspider.com/Chemical-Structure.8494160.html (accessed 23:41, Apr 19, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.42 (Adapted Stein & Brown method) Melting Pt (deg C): 215.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-010 (Modified Grain method) Subcooled liquid VP: 2E-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): 2.698 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.049337 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.94E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.674E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -7.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1870 Biowin2 (Non-Linear Model) : 0.0149 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7998 (months ) Biowin4 (Primary Survey Model) : 3.0191 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4036 Biowin6 (MITI Non-Linear Model): 0.0237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3293 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): 2.67E-006 Pa (2E-008 mm Hg) Log Koa (Koawin est ): 11.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13 Octanol/air (Koa) model: 0.0593 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 0.826 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.4420 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.557 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.442E+005 Log Koc: 5.159 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 = 2.063 (BCF = 115.5) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 3.94E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.967E+006 hours (1.236E+005 days) Half-Life from Model Lake : 3.236E+007 hours (1.348E+006 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.0423 2.71 1000 Water 11.9 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 1.29 1.3e+004 0 Persistence Time: 2.01e+003 hr
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