Try beta.chemspider
- 6 of 6 defined stereocentres
(5alpha,14beta,18R)-17-(Cyclopropylmethyl)-18-(2-hydroxy-2-propanyl)-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol
OC(C)(C)[C@@H]7[C@@]1(OC)CC[C@]5([C@@H]4N(CC[C@@]52c3c(ccc(O)c3O[C@@H]12)C4)CC6CC6)C7
InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26+/m1/s1
OIJXLIIMXHRJJH-NUZWPQDXSA-N
CSID:8269466, http://www.chemspider.com/Chemical-Structure.8269466.html (accessed 13:06, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.49 (Adapted Stein & Brown method) Melting Pt (deg C): 215.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-012 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 20.67 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.72 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 : 3.33E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.251E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -15.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.406 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4410 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0702 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3705 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0919 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7819 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): 1.69E-008 Pa (1.27E-010 mm Hg) Log Koa (Koawin est ): 19.406 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 177 Octanol/air (Koa) model: 6.25E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.0645 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.729 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.739E+004 Log Koc: 4.676 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 = 2.022 (BCF = 105.3) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 3.33E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.627E+014 hours (1.511E+013 days) Half-Life from Model Lake : 3.957E+015 hours (1.649E+014 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 5.87e-008 0.958 1000 Water 4.72 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.574 3.89e+004 0 Persistence Time: 7.64e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight