- 2 of 3 defined stereocentres
3,17-Dimethylmorphinan
Cc1ccc2c(c1)C34CCCC[C@H]3[C@H](C2)N(CC4)C
InChI=1S/C18H25N/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3/t15-,17-,18?/m0/s1
KBEZZLAAKIIPFK-LUIZSJORSA-N
CSID:4590074, http://www.chemspider.com/Chemical-Structure.4590074.html (accessed 15:21, Mar 28, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.11 (Adapted Stein & Brown method) Melting Pt (deg C): 117.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-005 (Modified Grain method) BP (exp database): 133 @ 0.3 mm Hg deg C Subcooled liquid VP: 0.000214 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): 36.71 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.515 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.380E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -4.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3461 Biowin2 (Non-Linear Model) : 0.0320 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0181 (months ) Biowin4 (Primary Survey Model) : 2.9007 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0892 Biowin6 (MITI Non-Linear Model): 0.0275 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0736 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): 0.0285 Pa (0.000214 mm Hg) Log Koa (Koawin est ): 8.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000105 Octanol/air (Koa) model: 7.21E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00378 Mackay model : 0.00834 Octanol/air (Koa) model: 0.00574 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.8675 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.981 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00606 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.398E+005 Log Koc: 5.145 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 = 2.715 (BCF = 518.3) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 2.24E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 419.4 hours (17.47 days) Half-Life from Model Lake : 4709 hours (196.2 days) Removal In Wastewater Treatment: Total removal: 52.34 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.79 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0521 1.96 1000 Water 12.1 1.44e+003 1000 Soil 77.8 2.88e+003 1000 Sediment 10.1 1.3e+004 0 Persistence Time: 1.78e+003 hr
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