- 3 of 4 defined stereocentres
(3beta,11S,19alpha)-1,2-Didehydrocrinan-3,11-diol
O1c2c(OC1)cc3c(c2)[C@@]54/C=C\[C@@H](O)CC5N(C3)C[C@H]4O
InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14?,15-,16+/m1/s1
KWAOMPWGIIXDPH-FCONBKKXSA-N
CSID:8644696, http://www.chemspider.com/Chemical-Structure.8644696.html (accessed 02:07, Apr 18, 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) = -1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.59 (Adapted Stein & Brown method) Melting Pt (deg C): 172.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.26E-010 (Modified Grain method) Subcooled liquid VP: 2.79E-008 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): 1e+006 log Kow used: -1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2469e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.134E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.05 (KowWin est) Log Kaw used: -13.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3231 Biowin2 (Non-Linear Model) : 0.0184 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3482 (weeks-months) Biowin4 (Primary Survey Model) : 3.3166 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4258 Biowin6 (MITI Non-Linear Model): 0.0744 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9736 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): 3.72E-006 Pa (2.79E-008 mm Hg) Log Koa (Koawin est ): 12.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.806 Octanol/air (Koa) model: 0.432 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.2003 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.124 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -1.05 (estimated) Volatilization from Water: Henry LC: 1.24E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.017E+011 hours (3.341E+010 days) Half-Life from Model Lake : 8.746E+012 hours (3.644E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.73e-007 2.06 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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