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10-(2-Chloroethyl)-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole
c1ccc2c(c1)N3CCCN=C3N2CCCl
InChI=1S/C12H14ClN3/c13-6-9-16-11-5-2-1-4-10(11)15-8-3-7-14-12(15)16/h1-2,4-5H,3,6-9H2
NWFGZRLGENNRGZ-UHFFFAOYSA-N
CSID:2367575, http://www.chemspider.com/Chemical-Structure.2367575.html (accessed 01:47, Jul 4, 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.62 (Adapted Stein & Brown method) Melting Pt (deg C): 128.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-005 (Modified Grain method) Subcooled liquid VP: 0.000168 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): 89.82 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.15E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.318E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -6.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5239 Biowin2 (Non-Linear Model) : 0.1005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5051 (weeks-months) Biowin4 (Primary Survey Model) : 3.4070 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2029 Biowin6 (MITI Non-Linear Model): 0.0537 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1316 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): 0.0224 Pa (0.000168 mm Hg) Log Koa (Koawin est ): 9.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000134 Octanol/air (Koa) model: 0.000627 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00481 Mackay model : 0.0106 Octanol/air (Koa) model: 0.0477 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.8095 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00771 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3616 Log Koc: 3.558 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 = 1.553 (BCF = 35.74) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 8.15E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.103E+005 hours (4596 days) Half-Life from Model Lake : 1.203E+006 hours (5.014E+004 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 0.0294 1.18 1000 Water 16.7 900 1000 Soil 82.9 1.8e+003 1000 Sediment 0.327 8.1e+003 0 Persistence Time: 1.26e+003 hr
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