Try beta.chemspider
- Double-bond stereo
- 4 of 6 defined stereocentres
(2Z,4S,4aR,5aS,12aR)-2-[Amino(hydroxy)methylene]-11a-chloro-4-(dimethylamino)-5,10,12a-trihydroxy-6-methylene-4a,5a,11a,12a-tetrahydro-1,3,11,12(2H,4H,5H,6H)-tetracenetetrone
O=C4c1c(O)cccc1\C(=C)[C@@H]3C4(Cl)C(=O)[C@]2(O)C(=O)/C(C(=O)[C@@H](N(C)C)[C@@H]2C3O)=C(\O)N
InChI=1S/C22H21ClN2O8/c1-7-8-5-4-6-9(26)10(8)17(29)21(23)12(7)16(28)13-14(25(2)3)15(27)11(19(24)31)18(30)22(13,33)20(21)32/h4-6,12-14,16,26,28,31,33H,1,24H2,2-3H3/b19-11-/t12-,13+,14-,16?,21?,22+/m0/s1
UFBDAGYWMNLCSE-LFJJMIDRSA-N
CSID:8023570, http://www.chemspider.com/Chemical-Structure.8023570.html (accessed 18:20, 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) = 0.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 706.64 (Adapted Stein & Brown method) Melting Pt (deg C): 309.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-021 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 3184 log Kow used: 0.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 3.90E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.365E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.09 (KowWin est) Log Kaw used: -22.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4504 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6040 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7172 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3233 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4006 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): 2.45E-016 Pa (1.84E-018 mm Hg) Log Koa (Koawin est ): 22.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E+010 Octanol/air (Koa) model: 1.89E+010 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 = 289.6578 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.587 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.825000 E-17 cm3/molecule-sec Half-Life = 0.083 Days (at 7E11 mol/cm3) Half-Life = 1.989 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 : 492.1 Log Koc: 2.692 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: 0.09 (estimated) Volatilization from Water: Henry LC: 3.9E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.278E+021 hours (1.366E+020 days) Half-Life from Model Lake : 3.576E+022 hours (1.49E+021 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 4.03e-006 0.613 1000 Water 53 4.32e+003 1000 Soil 46.9 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.53e+003 hr
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