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6-Phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl hexanoate
CCCCCC(=O)OC1=C(SC2=CC=CC=C2N3C1=CC=C3)C4=CC=CC=C4
InChI=1S/C24H23NO2S/c1-2-3-5-16-22(26)27-23-20-14-10-17-25(20)19-13-8-9-15-21(19)28-24(23)18-11-6-4-7-12-18/h4,6-15,17H,2-3,5,16H2,1H3
SIMQICJOBGHLIZ-UHFFFAOYSA-N
CSID:8176010, http://www.chemspider.com/Chemical-Structure.8176010.html (accessed 14:59, Apr 29, 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) = 6.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.40 (Adapted Stein & Brown method) Melting Pt (deg C): 216.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-010 (Modified Grain method) Subcooled liquid VP: 1.68E-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): 0.0004398 log Kow used: 6.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0013469 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.783E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.79 (KowWin est) Log Kaw used: -10.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9728 Biowin2 (Non-Linear Model) : 0.9945 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7990 (weeks ) Biowin4 (Primary Survey Model) : 3.7887 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1938 Biowin6 (MITI Non-Linear Model): 0.0434 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2124 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): 2.24E-006 Pa (1.68E-008 mm Hg) Log Koa (Koawin est ): 17.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.34 Octanol/air (Koa) model: 2.57E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.7292 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.561 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.355E+006 Log Koc: 6.639 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.128E-002 L/mol-sec Kb Half-Life at pH 8: 98.692 days Kb Half-Life at pH 7: 2.702 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.527 (BCF = 3.367e+004) log Kow used: 6.79 (estimated) Volatilization from Water: Henry LC: 1.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.024E+008 hours (3.344E+007 days) Half-Life from Model Lake : 8.754E+009 hours (3.647E+008 days) Removal In Wastewater Treatment: Total removal: 93.73 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.95 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 0.000917 0.553 1000 Water 3.73 360 1000 Soil 41.6 720 1000 Sediment 54.6 3.24e+003 0 Persistence Time: 1.54e+003 hr
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