Try beta.chemspider
- 4 of 4 defined stereocentres
Lythranidine
COC1=C2C=C(CC[C@@H](C[C@H]3CCC[C@@H](N3)C[C@H](CCC4=CC2=C(C=C4)O)O)O)C=C1
InChI=1S/C26H35NO4/c1-31-26-12-8-18-6-10-22(29)16-20-4-2-3-19(27-20)15-21(28)9-5-17-7-11-25(30)23(13-17)24(26)14-18/h7-8,11-14,19-22,27-30H,2-6,9-10,15-16H2,1H3/t19-,20-,21+,22+/m1/s1
IMHNVGKPQLKSHM-CZYKHXBRSA-N
CSID:7827710, http://www.chemspider.com/Chemical-Structure.7827710.html (accessed 22:26, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.52 (Adapted Stein & Brown method) Melting Pt (deg C): 263.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.22E-017 (Modified Grain method) Subcooled liquid VP: 1.74E-014 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): 0.3605 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 253.73 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 : 3.10E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.555E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -15.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.867 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3733 Biowin2 (Non-Linear Model) : 0.9903 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4517 (weeks-months) Biowin4 (Primary Survey Model) : 3.5157 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1873 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0404 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): 2.32E-012 Pa (1.74E-014 mm Hg) Log Koa (Koawin est ): 20.867 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E+006 Octanol/air (Koa) model: 1.81E+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 = 199.2984 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.644 Hrs 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 : 4.738E+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 = 3.130 (BCF = 1349) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 3.1E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.896E+014 hours (1.623E+013 days) Half-Life from Model Lake : 4.25E+015 hours (1.771E+014 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 0.00169 1.29 1000 Water 8.43 900 1000 Soil 73.5 1.8e+003 1000 Sediment 18.1 8.1e+003 0 Persistence Time: 2.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight