Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(2Z,4aR,5R,5aR,6S,12aS)-2-[Amino(hydroxy)methylene]-5,10,11,12a-tetrahydroxy-6-methyl-9-nitro-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione
[O-][N+](=O)c3c(O)c2C(\O)=C1\C(=O)[C@]4(O)C(=O)C(=C(/O)N)\C(=O)C[C@@H]4[C@H](O)[C@@H]1[C@@H](c2cc3)C
InChI=1S/C20H18N2O10/c1-5-6-2-3-8(22(31)32)15(25)11(6)16(26)13-10(5)14(24)7-4-9(23)12(19(21)29)17(27)20(7,30)18(13)28/h2-3,5,7,10,14,24-26,29-30H,4,21H2,1H3/b19-12-/t5-,7-,10-,14+,20-/m1/s1
KFBGLXLATKTYNS-FMQRDHRHSA-N
CSID:8270609, http://www.chemspider.com/Chemical-Structure.8270609.html (accessed 08:37, May 4, 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) = 0.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 740.57 (Adapted Stein & Brown method) Melting Pt (deg C): 324.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.86E-023 (Modified Grain method) Subcooled liquid VP: 1.19E-019 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): 899.5 log Kow used: 0.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.474 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.173E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.28 (KowWin est) Log Kaw used: -20.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.456 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8671 Biowin2 (Non-Linear Model) : 0.0487 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2495 (months ) Biowin4 (Primary Survey Model) : 3.2780 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2625 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5850 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): 1.59E-017 Pa (1.19E-019 mm Hg) Log Koa (Koawin est ): 20.456 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+011 Octanol/air (Koa) model: 7.01E+007 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 = 236.3673 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.543 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.974991 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.064 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 : 83.64 Log Koc: 1.922 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: 0.28 (estimated) Volatilization from Water: Henry LC: 1.63E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.589E+018 hours (3.162E+017 days) Half-Life from Model Lake : 8.279E+019 hours (3.449E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0076 0.145 1000 Water 53.5 1.44e+003 1000 Soil 46.4 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 789 hr
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