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3-(3,5-Dimethyl-1H-pyrazol-1-yl)-N-methyl-1-propanamine
Cc1cc(n(n1)CCCNC)C
InChI=1S/C9H17N3/c1-8-7-9(2)12(11-8)6-4-5-10-3/h7,10H,4-6H2,1-3H3
YXVLUSBODIHODU-UHFFFAOYSA-N
CSID:12952092, http://www.chemspider.com/Chemical-Structure.12952092.html (accessed 00:18, Jul 7, 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) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 256.98 (Adapted Stein & Brown method) Melting Pt (deg C): 62.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00836 (Modified Grain method) Subcooled liquid VP: 0.0186 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): 2.383e+004 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46844 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.721E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -5.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.486 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9311 Biowin2 (Non-Linear Model) : 0.9477 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7043 (weeks-months) Biowin4 (Primary Survey Model) : 3.5126 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4876 Biowin6 (MITI Non-Linear Model): 0.3671 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1728 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): 2.48 Pa (0.0186 mm Hg) Log Koa (Koawin est ): 7.486 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21E-006 Octanol/air (Koa) model: 7.52E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.37E-005 Mackay model : 9.68E-005 Octanol/air (Koa) model: 0.000601 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 277.7827 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.724 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.02E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 288.6 Log Koc: 2.460 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 = 0.592 (BCF = 3.906) log Kow used: 1.68 (estimated) Volatilization from Water: Henry LC: 3.82E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.982E+004 hours (826 days) Half-Life from Model Lake : 2.164E+005 hours (9015 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 0.0548 0.924 1000 Water 36.4 900 1000 Soil 63.4 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 766 hr
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