Try beta.chemspider
- 3 of 7 defined stereocentres
(4S,6S,12aS)-7-Chloro-4-(dimethylamino)-6,10,12a-trihydroxy-1,3,11,12-tetraoxo-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydro-2-tetracenecarboxamide
O=C1[C@@H](N(C)C)C2CC3[C@H](O)c4c(C(=O)C3C(=O)[C@]2(O)C(=O)C1C(=O)N)c(O)ccc4Cl
InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,10,13-15,25-26,32H,5H2,1-2H3,(H2,23,31)/t6?,7?,10?,13?,14-,15-,21-/m0/s1
JHOHXJYRVSLQCB-UMCZINCDSA-N
CSID:8066324, http://www.chemspider.com/Chemical-Structure.8066324.html (accessed 18:49, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 719.66 (Adapted Stein & Brown method) Melting Pt (deg C): 315.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-021 (Modified Grain method) Subcooled liquid VP: 3.73E-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): 223.2 log Kow used: 1.53 (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 Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.50E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.590E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -25.648 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4666 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5706 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8560 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2305 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1369 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): 4.97E-016 Pa (3.73E-018 mm Hg) Log Koa (Koawin est ): 27.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03E+009 Octanol/air (Koa) model: 3.7E+014 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 = 168.3040 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.763 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 63.31 Log Koc: 1.801 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 = -0.358 (BCF = 0.4381) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 5.5E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.295E+024 hours (9.563E+022 days) Half-Life from Model Lake : 2.504E+025 hours (1.043E+024 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 2.12e-009 1.53 1000 Water 36.6 4.32e+003 1000 Soil 63.3 8.64e+003 1000 Sediment 0.0973 3.89e+004 0 Persistence Time: 2.11e+003 hr
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