Try beta.chemspider
N'-(5-Isobutyl-1,2,3,4-tetrahydropyrimido[4',5':4,5]furo[2,3-c]isoquinolin-8-yl)-N,N-dimethyl-1,2-ethanediamine
CC(C)Cc1c2c(c3c4c(c(ncn4)NCCN(C)C)oc3n1)CCCC2
InChI=1S/C21H29N5O/c1-13(2)11-16-14-7-5-6-8-15(14)17-18-19(27-21(17)25-16)20(24-12-23-18)22-9-10-26(3)4/h12-13H,5-11H2,1-4H3,(H,22,23,24)
KXOLEWMPZQQPDO-UHFFFAOYSA-N
CSID:1431106, http://www.chemspider.com/Chemical-Structure.1431106.html (accessed 18:59, May 22, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.59 (Adapted Stein & Brown method) Melting Pt (deg C): 208.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.41E-010 (Modified Grain method) Subcooled liquid VP: 4.74E-008 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): 1.342 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.683 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.949E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -13.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.919 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2749 Biowin2 (Non-Linear Model) : 0.0180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5005 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7739 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5316 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8305 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): 6.32E-006 Pa (4.74E-008 mm Hg) Log Koa (Koawin est ): 17.919 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.475 Octanol/air (Koa) model: 2.04E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.945 Mackay model : 0.974 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.5879 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.227 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.085E+005 Log Koc: 5.319 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 = 2.416 (BCF = 260.7) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 3.31E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.391E+012 hours (1.413E+011 days) Half-Life from Model Lake : 3.699E+013 hours (1.541E+012 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 1.48e-008 2.46 1000 Water 4 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 1.96 3.89e+004 0 Persistence Time: 8.16e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight