Try beta.chemspider
- Double-bond stereo
- 3 of 5 defined stereocentres
(2Z,4S,6S,12aS)-2-[Amino(hydroxy)methylene]-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-6-methyl-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione
C[C@]1(c2cccc(c2C(=C3C1CC4[C@@H](C(=O)/C(=C(\N)/O)/C(=O)[C@]4(C3=O)O)N(C)C)O)O)O
InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14-/t9?,10?,15-,21+,22-/m0/s1
JYHCQVWYCGHXGP-LBQLJVPRSA-N
CSID:13076861, http://www.chemspider.com/Chemical-Structure.13076861.html (accessed 02:27, May 3, 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) = -0.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 707.83 (Adapted Stein & Brown method) Melting Pt (deg C): 309.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-021 (Modified Grain method) Subcooled liquid VP: 1.67E-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): 8780 log Kow used: -0.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20305 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.127E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.18 (KowWin est) Log Kaw used: -23.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5704 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8713 (months ) Biowin4 (Primary Survey Model) : 2.8868 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2963 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0860 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): 2.23E-016 Pa (1.67E-018 mm Hg) Log Koa (Koawin est ): 23.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E+010 Octanol/air (Koa) model: 3.08E+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 = 375.6552 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.500 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 : 280.1 Log Koc: 2.447 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: -0.18 (estimated) Volatilization from Water: Henry LC: 1.29E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.568E+021 hours (3.987E+020 days) Half-Life from Model Lake : 1.044E+023 hours (4.349E+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 1.92e-006 0.509 1000 Water 49 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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