Try beta.chemspider
- 2 of 2 defined stereocentres
(4aS,7aS)-6,7a-Diphenyl-2',3',5',6',7,7a-hexahydro-4aH-spiro[cyclopenta[e][1,2,4]trioxine-3,4'-thiopyran]
c1ccc(cc1)C2=C[C@H]3[C@@](C2)(OOC4(O3)CCSCC4)c5ccccc5
InChI=1S/C22H22O3S/c1-3-7-17(8-4-1)18-15-20-22(16-18,19-9-5-2-6-10-19)25-24-21(23-20)11-13-26-14-12-21/h1-10,15,20H,11-14,16H2/t20-,22-/m0/s1
OPCMJIHVMJVUIF-UNMCSNQZSA-N
CSID:440058, http://www.chemspider.com/Chemical-Structure.440058.html (accessed 22:30, Apr 24, 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) = 6.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.41 (Adapted Stein & Brown method) Melting Pt (deg C): 195.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.93E-009 (Modified Grain method) Subcooled liquid VP: 2.41E-007 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): 0.01972 log Kow used: 6.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010213 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.610E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.32 (KowWin est) Log Kaw used: -7.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1140 Biowin2 (Non-Linear Model) : 0.0042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0004 (months ) Biowin4 (Primary Survey Model) : 3.0122 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0420 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2417 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): 3.21E-005 Pa (2.41E-007 mm Hg) Log Koa (Koawin est ): 14.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0934 Octanol/air (Koa) model: 30.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.771 Mackay model : 0.882 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.7432 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.982 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.459E+006 Log Koc: 6.164 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 = 4.166 (BCF = 1.467e+004) log Kow used: 6.32 (estimated) Volatilization from Water: Henry LC: 4.07E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.754E+006 hours (1.147E+005 days) Half-Life from Model Lake : 3.004E+007 hours (1.252E+006 days) Removal In Wastewater Treatment: Total removal: 93.13 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.35 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 0.00198 0.268 1000 Water 2.08 1.44e+003 1000 Soil 38.1 2.88e+003 1000 Sediment 59.8 1.3e+004 0 Persistence Time: 4.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight