Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,9S)-11-(Cyclohexylmethyl)-5-[2-(4-morpholinylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
c1ccc(c(c1)CN2CCOCC2)c3ccc4n(c3=O)C[C@H]5C[C@@H]4CN(C5)CC6CCCCC6
InChI=1S/C29H39N3O2/c33-29-27(26-9-5-4-8-24(26)20-30-12-14-34-15-13-30)10-11-28-25-16-23(19-32(28)29)18-31(21-25)17-22-6-2-1-3-7-22/h4-5,8-11,22-23,25H,1-3,6-7,12-21H2/t23-,25+/m0/s1
ZNTAREZEMYPAPG-UKILVPOCSA-N
CSID:10115680, http://www.chemspider.com/Chemical-Structure.10115680.html (accessed 14:14, Jun 16, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.07 (Adapted Stein & Brown method) Melting Pt (deg C): 257.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-013 (Modified Grain method) Subcooled liquid VP: 9.92E-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): 0.1216 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 99.138 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.57E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.454E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -15.836 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.536 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0200 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6065 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8014 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3701 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.0907 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): 1.32E-008 Pa (9.92E-011 mm Hg) Log Koa (Koawin est ): 20.536 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 227 Octanol/air (Koa) model: 8.43E+007 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 = 336.0560 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.916 Min Ozone Reaction: OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.120 Min 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 : 2.86E+006 Log Koc: 6.456 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 = 2.920 (BCF = 831.3) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 3.57E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.524E+014 hours (1.468E+013 days) Half-Life from Model Lake : 3.844E+015 hours (1.602E+014 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 8.63e-008 0.277 1000 Water 3.35 4.32e+003 1000 Soil 88.5 8.64e+003 1000 Sediment 8.2 3.89e+004 0 Persistence Time: 8.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight