Try beta.chemspider
- 2 of 2 defined stereocentres
[(2R,3S)-6-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzothiophen-3-yl]{4-[2-(1-piperidinyl)ethoxy]phenyl}methanone
O=C(c2ccc(OCCN1CCCCC1)cc2)[C@@H]4c5ccc(O)cc5S[C@H]4c3ccc(O)cc3
InChI=1S/C28H29NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,26,28,30-31H,1-3,14-17H2/t26-,28-/m0/s1
IKZMTNSYXDOFJH-XCZPVHLTSA-N
CSID:8132223, http://www.chemspider.com/Chemical-Structure.8132223.html (accessed 01:47, May 18, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.92 (Adapted Stein & Brown method) Melting Pt (deg C): 272.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-016 (Modified Grain method) Subcooled liquid VP: 8.55E-014 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): 0.6435 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0702 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.57E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.575E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -19.836 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7409 Biowin2 (Non-Linear Model) : 0.1445 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8507 (months ) Biowin4 (Primary Survey Model) : 2.9393 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0778 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9373 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): 1.14E-011 Pa (8.55E-014 mm Hg) Log Koa (Koawin est ): 25.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.63E+005 Octanol/air (Koa) model: 6.85E+012 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 = 368.2115 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.915 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.5E+007 Log Koc: 7.176 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 = 2.779 (BCF = 601.3) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 3.57E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.577E+018 hours (1.49E+017 days) Half-Life from Model Lake : 3.902E+019 hours (1.626E+018 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 2.15e-008 0.697 1000 Water 3.61 1.44e+003 1000 Soil 58.4 2.88e+003 1000 Sediment 38 1.3e+004 0 Persistence Time: 4.51e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight