Try beta.chemspider
- 1 of 1 defined stereocentres
N-[(S)-(4-Chlorophenyl)(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methyl-2-pyridinamine
Cc1ccnc(c1)N[C@H](c2ccc(cc2)Cl)n3c(cc(n3)C)C
InChI=1S/C18H19ClN4/c1-12-8-9-20-17(10-12)21-18(15-4-6-16(19)7-5-15)23-14(3)11-13(2)22-23/h4-11,18H,1-3H3,(H,20,21)/t18-/m0/s1
IQPKXBNXMQCSRI-SFHVURJKSA-N
CSID:593067, http://www.chemspider.com/Chemical-Structure.593067.html (accessed 01:20, Jul 5, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.17 (Adapted Stein & Brown method) Melting Pt (deg C): 182.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-008 (Modified Grain method) Subcooled liquid VP: 1.08E-006 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): 1.296 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 128.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.70E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.130E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -10.716 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1852 Biowin2 (Non-Linear Model) : 0.0042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6966 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8781 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2648 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0486 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): 0.000144 Pa (1.08E-006 mm Hg) Log Koa (Koawin est ): 15.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0208 Octanol/air (Koa) model: 377 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.429 Mackay model : 0.625 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.4500 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.588 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.162E+004 Log Koc: 4.619 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 = 2.743 (BCF = 552.9) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 4.7E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.252E+009 hours (9.384E+007 days) Half-Life from Model Lake : 2.457E+010 hours (1.024E+009 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 1.51e-006 1.18 1000 Water 3.61 4.32e+003 1000 Soil 91.3 8.64e+003 1000 Sediment 5.11 3.89e+004 0 Persistence Time: 8.55e+003 hr
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