Try beta.chemspider
- 1 of 1 defined stereocentres
2-(3,4-Dichlorophenyl)-N-[(1S)-1-(3-isothiocyanatophenyl)-2-(1-pyrrolidinyl)ethyl]-N-methylacetamide
CN([C@H](CN1CCCC1)c2cccc(c2)N=C=S)C(=O)Cc3ccc(c(c3)Cl)Cl
InChI=1S/C22H23Cl2N3OS/c1-26(22(28)12-16-7-8-19(23)20(24)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)25-15-29/h4-8,11,13,21H,2-3,9-10,12,14H2,1H3/t21-/m1/s1
BNAKCEFXXMHXDQ-OAQYLSRUSA-N
CSID:113445, http://www.chemspider.com/Chemical-Structure.113445.html (accessed 16:05, Apr 25, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.18 (Adapted Stein & Brown method) Melting Pt (deg C): 235.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.19E-012 (Modified Grain method) Subcooled liquid VP: 1.53E-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): 0.01039 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.186 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.651E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -12.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2288 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4112 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7190 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4469 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9015 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): 2.04E-007 Pa (1.53E-009 mm Hg) Log Koa (Koawin est ): 18.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.7 Octanol/air (Koa) model: 4.71E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.1170 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.051 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.319E+005 Log Koc: 5.521 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 = 3.959 (BCF = 9089) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 1.43E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.67E+010 hours (3.612E+009 days) Half-Life from Model Lake : 9.458E+011 hours (3.941E+010 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 1.35e-005 2.1 1000 Water 1.14 4.32e+003 1000 Soil 59.9 8.64e+003 1000 Sediment 38.9 3.89e+004 0 Persistence Time: 1.31e+004 hr
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