Try beta.chemspider
8a-[4-(2-Methyl-2-propanyl)phenyl]octahydropyrrolo[1,2-a]pyrimidine
CC(C)(C)c1ccc(cc1)C23CCCN2CCCN3
InChI=1S/C17H26N2/c1-16(2,3)14-6-8-15(9-7-14)17-10-4-12-19(17)13-5-11-18-17/h6-9,18H,4-5,10-13H2,1-3H3
XJYZXMQUOREZTJ-UHFFFAOYSA-N
CSID:20572179, http://www.chemspider.com/Chemical-Structure.20572179.html (accessed 07:32, Apr 25, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.80 (Adapted Stein & Brown method) Melting Pt (deg C): 128.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-005 (Modified Grain method) Subcooled liquid VP: 0.000126 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): 31.49 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 575.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.242E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -4.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.486 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2052 Biowin2 (Non-Linear Model) : 0.0054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9735 (months ) Biowin4 (Primary Survey Model) : 2.9233 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1795 Biowin6 (MITI Non-Linear Model): 0.0355 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0705 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): 0.0168 Pa (0.000126 mm Hg) Log Koa (Koawin est ): 9.486 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000179 Octanol/air (Koa) model: 0.000752 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00641 Mackay model : 0.0141 Octanol/air (Koa) model: 0.0567 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.0829 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.210 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.309E+004 Log Koc: 4.800 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 = 2.760 (BCF = 574.8) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 2.47E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3812 hours (158.8 days) Half-Life from Model Lake : 4.172E+004 hours (1738 days) Removal In Wastewater Treatment: Total removal: 55.51 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0587 2.42 1000 Water 11.7 1.44e+003 1000 Soil 77 2.88e+003 1000 Sediment 11.3 1.3e+004 0 Persistence Time: 1.85e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight