Try beta.chemspider
- Double-bond stereo
- 3 of 4 defined stereocentres
(2Z,4aS,5aS,12aS)-7-Amino-2-[amino(hydroxy)methylene]-8-chloro-6,10,11,12a-tetrahydroxy-6-methyl-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione
O=C3\C2=C(/O)c1c(O)cc(Cl)c(N)c1C(O)(C)[C@H]2C[C@H]4CC(=O)/C(C(=O)[C@@]34O)=C(/O)N
InChI=1S/C20H19ClN2O8/c1-19(30)6-2-5-3-8(24)12(18(23)29)17(28)20(5,31)16(27)10(6)15(26)11-9(25)4-7(21)14(22)13(11)19/h4-6,25-26,29-31H,2-3,22-23H2,1H3/b18-12-/t5-,6-,19?,20-/m0/s1
LPQAHSYHZYNMGB-AZCVQWTCSA-N
CSID:8336621, http://www.chemspider.com/Chemical-Structure.8336621.html (accessed 19:58, Apr 29, 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) = -2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 735.62 (Adapted Stein & Brown method) Melting Pt (deg C): 322.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.77E-023 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 1.192e+005 log Kow used: -2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82740 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.867E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.23 (KowWin est) Log Kaw used: -20.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.903 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8580 Biowin2 (Non-Linear Model) : 0.0112 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0668 (months ) Biowin4 (Primary Survey Model) : 3.1981 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4814 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5841 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): 2.36E-017 Pa (1.77E-019 mm Hg) Log Koa (Koawin est ): 17.903 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27E+011 Octanol/air (Koa) model: 1.96E+005 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 = 363.7075 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.174 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.555830 E-17 cm3/molecule-sec Half-Life = 0.206 Days (at 7E11 mol/cm3) Half-Life = 4.950 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 : 175.3 Log Koc: 2.244 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: -2.23 (estimated) Volatilization from Water: Henry LC: 1.8E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.906E+018 hours (2.878E+017 days) Half-Life from Model Lake : 7.534E+019 hours (3.139E+018 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 0.0163 0.618 1000 Water 52.1 1.44e+003 1000 Soil 47.7 2.88e+003 1000 Sediment 0.101 1.3e+004 0 Persistence Time: 933 hr
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