Try beta.chemspider
- 1 of 1 defined stereocentres
N-Propyl-10-[(2R)-1-(1-pyrrolidinyl)-2-propanyl]-10H-phenothiazine-2-carboxamide
CCCNC(=O)c1ccc2c(c1)N(c3ccccc3S2)[C@H](C)CN4CCCC4
InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)/t17-/m1/s1
KXMAIWXPZGQNCR-QGZVFWFLSA-N
CSID:156101, http://www.chemspider.com/Chemical-Structure.156101.html (accessed 05:56, Jun 1, 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) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.38 (Adapted Stein & Brown method) Melting Pt (deg C): 239.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.21E-012 (Modified Grain method) Subcooled liquid VP: 8.86E-010 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): 0.004612 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5657 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.15E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.751E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -13.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3589 Biowin2 (Non-Linear Model) : 0.0126 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7612 (months ) Biowin4 (Primary Survey Model) : 2.9065 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2729 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2766 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): 1.18E-007 Pa (8.86E-010 mm Hg) Log Koa (Koawin est ): 19.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.4 Octanol/air (Koa) model: 3.47E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 253.9997 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.505 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 : 1.965E+005 Log Koc: 5.293 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 = 3.573 (BCF = 3745) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 6.15E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.893E+012 hours (7.889E+010 days) Half-Life from Model Lake : 2.066E+013 hours (8.607E+011 days) Removal In Wastewater Treatment: Total removal: 88.88 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.13 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 3.06e-006 1.01 1000 Water 3.85 1.44e+003 1000 Soil 59.9 2.88e+003 1000 Sediment 36.2 1.3e+004 0 Persistence Time: 4.39e+003 hr
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