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- Double-bond stereo
- 1 of 1 defined stereocentres
5-{(E)-2-[(3R)-3-Pyrrolidinyl]vinyl}pyrimidine
n1cc(cnc1)\C=C\[C@@H]2CNCC2
InChI=1S/C10H13N3/c1(9-3-4-11-5-9)2-10-6-12-8-13-7-10/h1-2,6-9,11H,3-5H2/b2-1+/t9-/m0/s1
FNEHSHNEXMPCLJ-VWCDRPFISA-N
CSID:9703219, http://www.chemspider.com/Chemical-Structure.9703219.html (accessed 10:54, May 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) = 1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 299.58 (Adapted Stein & Brown method) Melting Pt (deg C): 98.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000387 (Modified Grain method) Subcooled liquid VP: 0.002 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): 7.563e+004 log Kow used: 1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7056e+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 : 4.12E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.180E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (KowWin est) Log Kaw used: -7.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8180 Biowin2 (Non-Linear Model) : 0.8362 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8364 (weeks ) Biowin4 (Primary Survey Model) : 3.6382 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3328 Biowin6 (MITI Non-Linear Model): 0.1394 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2594 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): 0.267 Pa (0.002 mm Hg) Log Koa (Koawin est ): 8.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E-005 Octanol/air (Koa) model: 0.000164 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000406 Mackay model : 0.000899 Octanol/air (Koa) model: 0.0129 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.0746 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 143.6746 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.943 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.893 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): 0.000653 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 690.9 Log Koc: 2.839 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 = 0.105 (BCF = 1.275) log Kow used: 1.05 (estimated) Volatilization from Water: Henry LC: 4.12E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.881E+006 hours (7.838E+004 days) Half-Life from Model Lake : 2.052E+007 hours (8.551E+005 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0087 1.28 1000 Water 34.6 360 1000 Soil 65.3 720 1000 Sediment 0.07 3.24e+003 0 Persistence Time: 592 hr
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