Try beta.chemspider
- Charge
- Double-bond stereo
- 2 of 2 defined stereocentres
(Z)-2-[(8aR,9S)-4-Acetoxy-3-methoxy-6-oxo-6,7,8,8a,9,10-hexahydro-9-phenanthrenyl]-2-hydroxyethenediazonium
N#[N+]\C=C(/O)[C@H]3Cc1ccc(OC)c(OC(=O)C)c1\C2=C\C(=O)CC[C@@H]23
InChI=1S/C19H18N2O5/c1-10(22)26-19-17(25-2)6-3-11-7-14(16(24)9-21-20)13-5-4-12(23)8-15(13)18(11)19/h3,6,8-9,13-14H,4-5,7H2,1-2H3/p+1/b16-9-/t13-,14+/m1/s1
YBPZKDWBWORPRQ-PHJLPTPPSA-O
CSID:8983335, http://www.chemspider.com/Chemical-Structure.8983335.html (accessed 11:42, Jun 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.95 (Adapted Stein & Brown method) Melting Pt (deg C): 287.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-018 (Modified Grain method) Subcooled liquid VP: 1.7E-015 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): 24.83 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.508 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.879E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -12.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.087 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2585 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5830 (weeks-months) Biowin4 (Primary Survey Model) : 3.7231 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5351 Biowin6 (MITI Non-Linear Model): 0.1505 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1136 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): 2.27E-013 Pa (1.7E-015 mm Hg) Log Koa (Koawin est ): 15.087 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+007 Octanol/air (Koa) model: 300 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 = 161.8144 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.793 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs 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 : 137.2 Log Koc: 2.137 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.068E+000 L/mol-sec Kb Half-Life at pH 8: 7.514 days Kb Half-Life at pH 7: 75.142 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.432 (BCF = 27.04) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 1.18E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.353E+010 hours (3.897E+009 days) Half-Life from Model Lake : 1.02E+012 hours (4.252E+010 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 0.0385 0.856 1000 Water 20.4 900 1000 Soil 79.3 1.8e+003 1000 Sediment 0.283 8.1e+003 0 Persistence Time: 1.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight