Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
N-[(E)-[(4S,4aS,5aR,12aS)-4-(Dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-3,4,4a,5,5a,6,12,12a-octahydro-2(1H)-tetracenylidene](hydroxy)methyl]-N~2~,N~2~-dimethylglycinamide
CN(C)CC(=O)N/C(=C\1/C(=O)[C@H]([C@@H]2C[C@@H]3Cc4cccc(c4C(=C3C(=O)[C@@]2(C1=O)O)O)O)N(C)C)/O
InChI=1S/C25H29N3O8/c1-27(2)10-15(30)26-24(35)18-21(32)19(28(3)4)13-9-12-8-11-6-5-7-14(29)16(11)20(31)17(12)22(33)25(13,36)23(18)34/h5-7,12-13,19,29,31,35-36H,8-10H2,1-4H3,(H,26,30)/b24-18+/t12-,13-,19-,25-/m0/s1
TWHHEPKUVISWRF-OEBADBKESA-N
CSID:4576681, http://www.chemspider.com/Chemical-Structure.4576681.html (accessed 23:24, 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) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 794.59 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-025 (Modified Grain method) Subcooled liquid VP: 1.45E-021 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): 1129 log Kow used: 0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26211 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 : 8.54E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.653E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -26.457 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.907 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6339 Biowin2 (Non-Linear Model) : 0.0055 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5534 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7664 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0674 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7472 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): 1.93E-019 Pa (1.45E-021 mm Hg) Log Koa (Koawin est ): 26.907 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+013 Octanol/air (Koa) model: 1.98E+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 = 438.3860 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.567 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 : 219.4 Log Koc: 2.341 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: 0.45 (estimated) Volatilization from Water: Henry LC: 8.54E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.532E+025 hours (6.384E+023 days) Half-Life from Model Lake : 1.672E+026 hours (6.965E+024 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 1.45e-006 0.452 1000 Water 51.8 4.32e+003 1000 Soil 48.1 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.56e+003 hr
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