Try beta.chemspider
- 3 of 3 defined stereocentres
17-(Cyclopropylmethyl)morphinan-3-ol
c1cc2c(cc1O)[C@@]34CCCC[C@H]3[C@@H](C2)N(CC4)CC5CC5
InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,20+/m0/s1
NLBUEDSBXVNAPB-DFQSSKMNSA-N
CSID:16735756, http://www.chemspider.com/Chemical-Structure.16735756.html (accessed 12:57, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.24 (Adapted Stein & Brown method) Melting Pt (deg C): 166.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-008 (Modified Grain method) MP (exp database): 188 deg C Subcooled liquid VP: 1.63E-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): 47.55 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.998 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 : 2.87E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.643E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -7.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.621 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3868 Biowin2 (Non-Linear Model) : 0.0244 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0542 (months ) Biowin4 (Primary Survey Model) : 2.9469 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0848 Biowin6 (MITI Non-Linear Model): 0.0204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7161 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): 0.000217 Pa (1.63E-006 mm Hg) Log Koa (Koawin est ): 12.621 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0138 Octanol/air (Koa) model: 1.03 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.333 Mackay model : 0.525 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.2107 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.822 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.429 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.387E+005 Log Koc: 5.973 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 = 2.915 (BCF = 821.7) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 2.87E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.524E+006 hours (1.468E+005 days) Half-Life from Model Lake : 3.845E+007 hours (1.602E+006 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 0.00242 1.64 1000 Water 7.43 1.44e+003 1000 Soil 81.2 2.88e+003 1000 Sediment 11.3 1.3e+004 0 Persistence Time: 3.08e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight