Try beta.chemspider
- 7 of 7 defined stereocentres
(5alpha,6beta,14beta,18R)-18-[(2R)-2-Hydroxy-4-phenyl-2-butanyl]-6-methoxy-17-methyl-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol
C[C@@](CCc1ccccc1)([C@H]2C[C@@]34C=C[C@@]2([C@H]5[C@@]36CCN([C@@H]4Cc7c6c(c(cc7)O)O5)C)OC)O
InChI=1S/C30H35NO4/c1-27(33,12-11-19-7-5-4-6-8-19)22-18-28-13-14-30(22,34-3)26-29(28)15-16-31(2)23(28)17-20-9-10-21(32)25(35-26)24(20)29/h4-10,13-14,22-23,26,32-33H,11-12,15-18H2,1-3H3/t22-,23-,26-,27-,28-,29+,30-/m1/s1
ALOSAFNTVICCGI-XELDOGJXSA-N
CSID:146212, http://www.chemspider.com/Chemical-Structure.146212.html (accessed 17:36, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.99 (Adapted Stein & Brown method) Melting Pt (deg C): 243.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.37E-015 (Modified Grain method) Subcooled liquid VP: 1.71E-012 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): 2.613 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.92412 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.758E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -16.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2811 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9112 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2376 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1446 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8691 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): 2.28E-010 Pa (1.71E-012 mm Hg) Log Koa (Koawin est ): 21.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+004 Octanol/air (Koa) model: 3.36E+008 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 = 319.3253 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.117 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 5.638E+005 Log Koc: 5.751 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 = 2.559 (BCF = 362.1) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 3.04E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.191E+015 hours (1.746E+014 days) Half-Life from Model Lake : 4.572E+016 hours (1.905E+015 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 4.22e-007 0.8 1000 Water 3.83 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 2.99 3.89e+004 0 Persistence Time: 8.31e+003 hr
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