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- Double-bond stereo
- 1 of 1 defined stereocentres
(2S,4E)-N-Methyl-5-(5-pyrimidinyl)-4-penten-2-amine
n1cc(/C=C/C[C@@H](NC)C)cnc1
InChI=1S/C10H15N3/c1-9(11-2)4-3-5-10-6-12-8-13-7-10/h3,5-9,11H,4H2,1-2H3/b5-3+/t9-/m0/s1
VZNTWLIIJWUCEP-SGRBOOSSSA-N
CSID:8329797, http://www.chemspider.com/Chemical-Structure.8329797.html (accessed 20:15, Apr 26, 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) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 273.27 (Adapted Stein & Brown method) Melting Pt (deg C): 67.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0032 (Modified Grain method) Subcooled liquid VP: 0.00797 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): 5.929e+004 log Kow used: 1.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7516e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.34E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.259E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -7.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.578 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8170 Biowin2 (Non-Linear Model) : 0.8322 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8319 (weeks ) Biowin4 (Primary Survey Model) : 3.6353 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2547 Biowin6 (MITI Non-Linear Model): 0.1101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2810 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): 1.06 Pa (0.00797 mm Hg) Log Koa (Koawin est ): 8.578 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.82E-006 Octanol/air (Koa) model: 9.29E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000102 Mackay model : 0.000226 Octanol/air (Koa) model: 0.00738 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.3888 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 151.9888 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.889 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.844 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000164 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 593.7 Log Koc: 2.774 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 = 0.192 (BCF = 1.556) log Kow used: 1.16 (estimated) Volatilization from Water: Henry LC: 9.34E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.346E+005 hours (3.477E+004 days) Half-Life from Model Lake : 9.104E+006 hours (3.794E+005 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.0182 1.23 1000 Water 34.1 360 1000 Soil 65.8 720 1000 Sediment 0.071 3.24e+003 0 Persistence Time: 576 hr
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