Try beta.chemspider
- 4 of 4 defined stereocentres
(11alpha)-11-Hydroxycephalotaxine
COC1=C[C@]23CCCN2C[C@@H](c4cc5c(cc4[C@@H]3[C@@H]1O)OCO5)O
InChI=1S/C18H21NO5/c1-22-15-7-18-3-2-4-19(18)8-12(20)10-5-13-14(24-9-23-13)6-11(10)16(18)17(15)21/h5-7,12,16-17,20-21H,2-4,8-9H2,1H3/t12-,16+,17+,18-/m0/s1
SZCHXNLVRKQEGO-XKDXWZMYSA-N
CSID:251503, http://www.chemspider.com/Chemical-Structure.251503.html (accessed 11:39, 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) = -1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.91 (Adapted Stein & Brown method) Melting Pt (deg C): 189.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-011 (Modified Grain method) Subcooled liquid VP: 2.26E-009 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): 6.133e+005 log Kow used: -1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.0268e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.066E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.03 (KowWin est) Log Kaw used: -14.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0094 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1674 (months ) Biowin4 (Primary Survey Model) : 3.1748 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3412 Biowin6 (MITI Non-Linear Model): 0.0740 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5968 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): 3.01E-007 Pa (2.26E-009 mm Hg) Log Koa (Koawin est ): 13.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96 Octanol/air (Koa) model: 3.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.1731 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.817 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (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: -1.03 (estimated) Volatilization from Water: Henry LC: 1.53E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.977E+012 hours (2.907E+011 days) Half-Life from Model Lake : 7.611E+013 hours (3.171E+012 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 8.89e-007 1.22 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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