Try beta.chemspider
- 2 of 2 defined stereocentres
(2R)-N-[(3S)-1,1-Dioxidotetrahydro-3-thiophenyl]-N-(2-furylmethyl)-2-(4-isopropylphenoxy)propanamide
O=S3(=O)CC[C@H](N(C(=O)[C@H](Oc1ccc(cc1)C(C)C)C)Cc2occc2)C3
InChI=1S/C21H27NO5S/c1-15(2)17-6-8-19(9-7-17)27-16(3)21(23)22(13-20-5-4-11-26-20)18-10-12-28(24,25)14-18/h4-9,11,15-16,18H,10,12-14H2,1-3H3/t16-,18+/m1/s1
PTQHKOKHKHKSHH-AEFFLSMTSA-N
CSID:5847734, http://www.chemspider.com/Chemical-Structure.5847734.html (accessed 10:25, Jul 12, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.17 (Adapted Stein & Brown method) Melting Pt (deg C): 220.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.17E-011 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 18.23 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.391E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -12.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.604 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9512 Biowin2 (Non-Linear Model) : 0.9409 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1159 (months ) Biowin4 (Primary Survey Model) : 3.4767 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1581 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0356 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): 1.35E-006 Pa (1.01E-008 mm Hg) Log Koa (Koawin est ): 14.604 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23 Octanol/air (Koa) model: 98.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.0993 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.725 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.35E+004 Log Koc: 4.971 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 = 1.276 (BCF = 18.86) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 2.26E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.217E+010 hours (2.174E+009 days) Half-Life from Model Lake : 5.691E+011 hours (2.371E+010 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 1.64e-005 1.45 1000 Water 13.9 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 0.136 1.3e+004 0 Persistence Time: 2.42e+003 hr
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