Try beta.chemspider
- Double-bond stereo
- 2 of 4 defined stereocentres
(16xi,19E)-Sarpagan-10,17-diol
C/C=C\1/CN2[C@H]3Cc4c5cc(ccc5[nH]c4[C@@H]2CC1C3CO)O
InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12?,15?,17-,18-/m0/s1
VTVQHYQGTTVKDE-LUMHSOHMSA-N
CSID:4943370, http://www.chemspider.com/Chemical-Structure.4943370.html (accessed 09:18, Jun 2, 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) = 1.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.88 (Adapted Stein & Brown method) Melting Pt (deg C): 209.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-012 (Modified Grain method) Subcooled liquid VP: 3.08E-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): 1.574e+004 log Kow used: 1.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2957.3 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 : 1.32E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.848E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (KowWin est) Log Kaw used: -16.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7237 Biowin2 (Non-Linear Model) : 0.2653 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3999 (weeks-months) Biowin4 (Primary Survey Model) : 3.2125 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0212 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6491 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): 4.11E-008 Pa (3.08E-010 mm Hg) Log Koa (Koawin est ): 17.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 73.1 Octanol/air (Koa) model: 2.08E+005 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 = 364.6175 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.121 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min 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 : 4.903E+004 Log Koc: 4.690 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 = -0.070 (BCF = 0.8503) log Kow used: 1.66 (estimated) Volatilization from Water: Henry LC: 1.32E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.814E+014 hours (3.256E+013 days) Half-Life from Model Lake : 8.525E+015 hours (3.552E+014 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 5.7e-008 0.335 1000 Water 29.7 900 1000 Soil 70.2 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.26e+003 hr
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