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4-Methyl-2-(1-piperidinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
Cc1c2c(nc(n1)N3CCCCC3)CCC2
InChI=1S/C13H19N3/c1-10-11-6-5-7-12(11)15-13(14-10)16-8-3-2-4-9-16/h2-9H2,1H3
RLBALSUCMJSIBU-UHFFFAOYSA-N
CSID:1222349, http://www.chemspider.com/Chemical-Structure.1222349.html (accessed 11:37, Jun 10, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.33 (Adapted Stein & Brown method) Melting Pt (deg C): 117.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.18E-005 (Modified Grain method) Subcooled liquid VP: 0.000428 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): 6.778 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 156.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.185E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -2.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.621 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6028 Biowin2 (Non-Linear Model) : 0.3615 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2396 (months ) Biowin4 (Primary Survey Model) : 3.0406 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0292 Biowin6 (MITI Non-Linear Model): 0.0427 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5742 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): 0.0571 Pa (0.000428 mm Hg) Log Koa (Koawin est ): 6.621 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.26E-005 Octanol/air (Koa) model: 1.03E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0019 Mackay model : 0.00419 Octanol/air (Koa) model: 8.2E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.7423 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.779 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00304 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 636.1 Log Koc: 2.804 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 = 2.654 (BCF = 450.9) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 0.000134 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.945 hours Half-Life from Model Lake : 210.3 hours (8.762 days) Removal In Wastewater Treatment: Total removal: 50.75 percent Total biodegradation: 0.45 percent Total sludge adsorption: 47.14 percent Total to Air: 3.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0628 1.56 1000 Water 8.69 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 6.19 1.3e+004 0 Persistence Time: 1.6e+003 hr
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