Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,2S,4S)-1-[(Dicyclohexylsulfamoyl)methyl]-7,7-dimethylbicyclo[2.2.1]hept-2-yl 2-butynoate
O=S(=O)(N(C1CCCCC1)C2CCCCC2)C[C@@]34CC[C@@H](C[C@@H]3OC(=O)C#CC)C4(C)C
InChI=1S/C26H41NO4S/c1-4-11-24(28)31-23-18-20-16-17-26(23,25(20,2)3)19-32(29,30)27(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h20-23H,5-10,12-19H2,1-3H3/t20-,23-,26-/m0/s1
JYOSEVILMAPHCH-CHZKFRDHSA-N
CSID:9700314, http://www.chemspider.com/Chemical-Structure.9700314.html (accessed 00:07, Jul 6, 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) = 7.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.47 (Adapted Stein & Brown method) Melting Pt (deg C): 225.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-011 (Modified Grain method) Subcooled liquid VP: 5.19E-009 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): 0.0005471 log Kow used: 7.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.072152 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.70E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.059E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.43 (KowWin est) Log Kaw used: -5.820 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3331 Biowin2 (Non-Linear Model) : 0.0501 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8905 (months ) Biowin4 (Primary Survey Model) : 3.1008 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1685 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2756 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): 6.92E-007 Pa (5.19E-009 mm Hg) Log Koa (Koawin est ): 13.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.34 Octanol/air (Koa) model: 4.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.8005 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.354 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.211E+004 Log Koc: 4.858 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.763E-001 L/mol-sec Kb Half-Life at pH 8: 21.320 days Kb Half-Life at pH 7: 213.198 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.216 (BCF = 1.643e+004) log Kow used: 7.43 (estimated) Volatilization from Water: Henry LC: 3.7E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.408E+004 hours (1420 days) Half-Life from Model Lake : 3.719E+005 hours (1.55E+004 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.0235 2.71 1000 Water 1.43 1.44e+003 1000 Soil 31.6 2.88e+003 1000 Sediment 67 1.3e+004 0 Persistence Time: 4.79e+003 hr
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