Try beta.chemspider
- 5 of 5 defined stereocentres
1-Isopropyl-5-methyl-4-[4-(methylsulfanyl)benzyl]-1H-pyrazol-3-yl 6-O-(methoxycarbonyl)-beta-D-glucopyranoside
O=C(OC)OC[C@H]3O[C@@H](Oc1nn(c(c1Cc2ccc(SC)cc2)C)C(C)C)[C@H](O)[C@@H](O)[C@@H]3O
InChI=1S/C23H32N2O8S/c1-12(2)25-13(3)16(10-14-6-8-15(34-5)9-7-14)21(24-25)33-22-20(28)19(27)18(26)17(32-22)11-31-23(29)30-4/h6-9,12,17-20,22,26-28H,10-11H2,1-5H3/t17-,18-,19+,20-,22+/m1/s1
QYLSLWJYUVOQLG-JPVHLGFFSA-N
CSID:8382480, http://www.chemspider.com/Chemical-Structure.8382480.html (accessed 00:26, Jul 7, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.28 (Adapted Stein & Brown method) Melting Pt (deg C): 278.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.87E-019 (Modified Grain method) Subcooled liquid VP: 3.66E-016 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): 0.7229 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 378.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.306E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -18.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.626 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8812 Biowin2 (Non-Linear Model) : 0.3282 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3652 (weeks-months) Biowin4 (Primary Survey Model) : 3.4500 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0038 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0190 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): 4.88E-014 Pa (3.66E-016 mm Hg) Log Koa (Koawin est ): 21.626 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.15E+007 Octanol/air (Koa) model: 1.04E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.6511 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.110 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 126.4 Log Koc: 2.102 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 = 2.021 (BCF = 104.9) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 1.96E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.657E+016 hours (2.774E+015 days) Half-Life from Model Lake : 7.262E+017 hours (3.026E+016 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 0.000692 2.22 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.903 8.1e+003 0 Persistence Time: 1.83e+003 hr
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