Try beta.chemspider
- 3 of 3 defined stereocentres
17-(Cyclopropylmethyl)-4,14-dimethoxymorphinan
COc1cccc2c1[C@]34CCCC[C@]3([C@H](C2)N(CC4)CC5CC5)OC
InChI=1S/C22H31NO2/c1-24-18-7-5-6-17-14-19-22(25-2)11-4-3-10-21(22,20(17)18)12-13-23(19)15-16-8-9-16/h5-7,16,19H,3-4,8-15H2,1-2H3/t19-,21+,22+/m0/s1
GRNDBUSWTGZEHR-KSEOMHKRSA-N
CSID:4589158, http://www.chemspider.com/Chemical-Structure.4589158.html (accessed 19:49, Apr 25, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.60 (Adapted Stein & Brown method) Melting Pt (deg C): 168.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-007 (Modified Grain method) Subcooled liquid VP: 5.43E-006 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): 11.19 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.188E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -7.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.677 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1489 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6238 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7590 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1452 Biowin6 (MITI Non-Linear Model): 0.0214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4089 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): 0.000724 Pa (5.43E-006 mm Hg) Log Koa (Koawin est ): 11.677 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00414 Octanol/air (Koa) model: 0.117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.13 Mackay model : 0.249 Octanol/air (Koa) model: 0.903 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.7519 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.531 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.091E+004 Log Koc: 4.851 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 = 2.728 (BCF = 535) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 1.45E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.462E+005 hours (3.109E+004 days) Half-Life from Model Lake : 8.14E+006 hours (3.392E+005 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.00218 1.06 1000 Water 4.09 4.32e+003 1000 Soil 90.4 8.64e+003 1000 Sediment 5.51 3.89e+004 0 Persistence Time: 7.33e+003 hr
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