- 3 of 3 defined stereocentres
(4S,4aS,12aS)-4-(Dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydro-2-tetracenecarboxamide
Cc1c2cccc(c2c(c3c1C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)N(C)C)O)O
InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1
CXCVEERYMJZMMM-DOCRCCHOSA-N
CSID:20117965, http://www.chemspider.com/Chemical-Structure.20117965.html (accessed 17:04, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 725.28 (Adapted Stein & Brown method) Melting Pt (deg C): 317.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-021 (Modified Grain method) Subcooled liquid VP: 2.41E-018 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): 2299 log Kow used: 0.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4908e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.978E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.63 (KowWin est) Log Kaw used: -24.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8788 Biowin2 (Non-Linear Model) : 0.2463 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8138 (months ) Biowin4 (Primary Survey Model) : 3.0238 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1141 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4905 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): 3.21E-016 Pa (2.41E-018 mm Hg) Log Koa (Koawin est ): 25.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.34E+009 Octanol/air (Koa) model: 5.24E+012 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 = 340.6627 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.606 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 38.29 Log Koc: 1.583 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: 0.63 (estimated) Volatilization from Water: Henry LC: 4.89E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.472E+023 hours (1.03E+022 days) Half-Life from Model Lake : 2.697E+024 hours (1.124E+023 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 5.12e-008 0.731 1000 Water 46.6 1.44e+003 1000 Soil 53.3 2.88e+003 1000 Sediment 0.0944 1.3e+004 0 Persistence Time: 1.22e+003 hr
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