Try beta.chemspider
- 2 of 2 defined stereocentres
N-(3,4-Dimethoxybenzyl)-N-{(3S)-3-[(4R)-2,2-dimethyltetrahydro-2H-pyran-4-yl]-3-phenylpropyl}propanamide
CCC(=O)N(CC[C@H](c1ccccc1)[C@@H]2CCOC(C2)(C)C)Cc3ccc(c(c3)OC)OC
InChI=1S/C28H39NO4/c1-6-27(30)29(20-21-12-13-25(31-4)26(18-21)32-5)16-14-24(22-10-8-7-9-11-22)23-15-17-33-28(2,3)19-23/h7-13,18,23-24H,6,14-17,19-20H2,1-5H3/t23-,24-/m1/s1
NHDLAVULCNPRAY-DNQXCXABSA-N
CSID:953406, http://www.chemspider.com/Chemical-Structure.953406.html (accessed 09:47, May 11, 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.55 (Adapted Stein & Brown method) Melting Pt (deg C): 231.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-011 (Modified Grain method) Subcooled liquid VP: 2.7E-009 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): 0.014 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011752 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.992E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -12.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6570 Biowin2 (Non-Linear Model) : 0.7268 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7526 (months ) Biowin4 (Primary Survey Model) : 3.3261 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1710 Biowin6 (MITI Non-Linear Model): 0.0245 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2417 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): 3.6E-007 Pa (2.7E-009 mm Hg) Log Koa (Koawin est ): 18.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33 Octanol/air (Koa) model: 4.27E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.2364 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.268 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.804E+005 Log Koc: 5.448 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 = 3.812 (BCF = 6484) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 1.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.223E+011 hours (5.094E+009 days) Half-Life from Model Lake : 1.334E+012 hours (5.557E+010 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 1.41e-005 2.54 1000 Water 2.77 1.44e+003 1000 Soil 52.8 2.88e+003 1000 Sediment 44.5 1.3e+004 0 Persistence Time: 4.98e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight