Try beta.chemspider
- 1 of 3 defined stereocentres
14-Benzyl-17-(cyclopropylmethyl)-3-hydroxymorphinan-6-one
c1ccc(cc1)CC23CCC(=O)CC24CCN([C@H]3Cc5c4cc(cc5)O)CC6CC6
InChI=1S/C27H31NO2/c29-22-9-8-21-14-25-27(16-19-4-2-1-3-5-19)11-10-23(30)17-26(27,24(21)15-22)12-13-28(25)18-20-6-7-20/h1-5,8-9,15,20,25,29H,6-7,10-14,16-18H2/t25-,26?,27?/m0/s1
NLUNUQJHWWKYNI-JRFCFUNGSA-N
CSID:4589323, http://www.chemspider.com/Chemical-Structure.4589323.html (accessed 00:09, Apr 27, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.61 (Adapted Stein & Brown method) Melting Pt (deg C): 223.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.95E-012 (Modified Grain method) Subcooled liquid VP: 7.97E-010 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): 9.122 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56566 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.90E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.446E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -12.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3433 Biowin2 (Non-Linear Model) : 0.0070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5390 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5588 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0834 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7424 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): 1.06E-007 Pa (7.97E-010 mm Hg) Log Koa (Koawin est ): 17.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.2 Octanol/air (Koa) model: 4.36E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.1460 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.586 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.8E+006 Log Koc: 6.763 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 = 3.001 (BCF = 1001) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 8.9E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.318E+011 hours (5.493E+009 days) Half-Life from Model Lake : 1.438E+012 hours (5.992E+010 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 2.2e-005 1.17 1000 Water 3.2 4.32e+003 1000 Soil 86.7 8.64e+003 1000 Sediment 10.1 3.89e+004 0 Persistence Time: 9.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight