Try beta.chemspider
4-[4-(Diphenylmethyl)-1-piperazinyl]-7-methoxy-5H-pyrimido[5,4-b]indole
COc1ccc2c(c1)[nH]c3c2ncnc3N4CCN(CC4)C(c5ccccc5)c6ccccc6
InChI=1S/C28H27N5O/c1-34-22-12-13-23-24(18-22)31-26-25(23)29-19-30-28(26)33-16-14-32(15-17-33)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18-19,27,31H,14-17H2,1H3
BCVGZWGOZJGMDJ-UHFFFAOYSA-N
CSID:1514991, http://www.chemspider.com/Chemical-Structure.1514991.html (accessed 01:59, 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) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.70 (Adapted Stein & Brown method) Melting Pt (deg C): 273.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-014 (Modified Grain method) Subcooled liquid VP: 1.23E-011 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): 0.0306 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9478 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.33E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.388E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -17.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5111 Biowin2 (Non-Linear Model) : 0.1219 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6820 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7100 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4151 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5618 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): 1.64E-009 Pa (1.23E-011 mm Hg) Log Koa (Koawin est ): 22.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E+003 Octanol/air (Koa) model: 1.69E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 336.8596 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.861 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.16E+007 Log Koc: 7.335 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 = 3.437 (BCF = 2735) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 8.33E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.49E+016 hours (6.209E+014 days) Half-Life from Model Lake : 1.626E+017 hours (6.774E+015 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 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 1.49e-008 0.762 1000 Water 2.22 4.32e+003 1000 Soil 74.1 8.64e+003 1000 Sediment 23.6 3.89e+004 0 Persistence Time: 1.06e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight