Try beta.chemspider
- 4 of 4 defined stereocentres
(8beta)-17-(Cyclobutylmethyl)-8-methyl-6-methylenemorphinan-3-ol
C[C@H]1CC(=C)C[C@@]23[C@@H]1[C@@H](Cc4c2cc(cc4)O)N(CC3)CC5CCC5
InChI=1S/C23H31NO/c1-15-10-16(2)22-21-11-18-6-7-19(25)12-20(18)23(22,13-15)8-9-24(21)14-17-4-3-5-17/h6-7,12,16-17,21-22,25H,1,3-5,8-11,13-14H2,2H3/t16-,21+,22-,23+/m0/s1
AZJPPZHRNFQRRE-AZIXLERZSA-N
CSID:20121496, http://www.chemspider.com/Chemical-Structure.20121496.html (accessed 17:09, May 21, 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) = 6.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.39 (Adapted Stein & Brown method) Melting Pt (deg C): 177.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.63E-009 (Modified Grain method) Subcooled liquid VP: 3.72E-007 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): 1.05 log Kow used: 6.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20951 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 : 5.90E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.085E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.36 (KowWin est) Log Kaw used: -7.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3677 Biowin2 (Non-Linear Model) : 0.0139 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9657 (months ) Biowin4 (Primary Survey Model) : 2.8891 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0305 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4913 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): 4.96E-005 Pa (3.72E-007 mm Hg) Log Koa (Koawin est ): 13.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0605 Octanol/air (Koa) model: 23.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.686 Mackay model : 0.829 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 269.4275 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.583 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.757 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.636E+006 Log Koc: 6.666 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 = 4.194 (BCF = 1.564e+004) log Kow used: 6.36 (estimated) Volatilization from Water: Henry LC: 5.9E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.826E+006 hours (7.608E+004 days) Half-Life from Model Lake : 1.992E+007 hours (8.299E+005 days) Removal In Wastewater Treatment: Total removal: 93.21 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.43 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 0.00353 0.915 1000 Water 1.89 1.44e+003 1000 Soil 41.6 2.88e+003 1000 Sediment 56.5 1.3e+004 0 Persistence Time: 5.08e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight