Try beta.chemspider
1'-{[4-(4-Methoxyphenyl)-1-piperazinyl]methyl}-5-methyl-5-nitrospiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CC1(COC2(c3ccccc3N(C2=O)CN4CCN(CC4)c5ccc(cc5)OC)OC1)[N+](=O)[O-]
InChI=1S/C24H28N4O6/c1-23(28(30)31)15-33-24(34-16-23)20-5-3-4-6-21(20)27(22(24)29)17-25-11-13-26(14-12-25)18-7-9-19(32-2)10-8-18/h3-10H,11-17H2,1-2H3
QVLGVQMUCPZIJL-UHFFFAOYSA-N
CSID:4463508, http://www.chemspider.com/Chemical-Structure.4463508.html (accessed 16:15, May 23, 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) = 1.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.12 (Adapted Stein & Brown method) Melting Pt (deg C): 263.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-013 (Modified Grain method) Subcooled liquid VP: 4.52E-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): 13 log Kow used: 1.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 610.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.32E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.311E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.82 (KowWin est) Log Kaw used: -16.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6065 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1003 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5520 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1570 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.5031 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): 6.03E-009 Pa (4.52E-011 mm Hg) Log Koa (Koawin est ): 18.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 498 Octanol/air (Koa) model: 6.28E+005 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 = 288.5901 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.685 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 : 1532 Log Koc: 3.185 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 = 0.699 (BCF = 5.003) log Kow used: 1.82 (estimated) Volatilization from Water: Henry LC: 6.32E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.005E+015 hours (8.355E+013 days) Half-Life from Model Lake : 2.187E+016 hours (9.115E+014 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 1.19e-007 0.889 1000 Water 28.4 4.32e+003 1000 Soil 71.5 8.64e+003 1000 Sediment 0.0948 3.89e+004 0 Persistence Time: 2.58e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight