Try beta.chemspider
- 1 of 1 defined stereocentres
(7S)-7-[(2-Hydroxybenzyl)(methyl)amino]-1,2,3,10-tetramethoxy-6,7-dihydrobenzo[a]heptalen-9(5H)-one
CN(Cc1ccccc1O)[C@H]2CCc3cc(c(c(c3-c4c2cc(=O)c(cc4)OC)OC)OC)OC
InChI=1S/C28H31NO6/c1-29(16-18-8-6-7-9-22(18)30)21-12-10-17-14-25(33-3)27(34-4)28(35-5)26(17)19-11-13-24(32-2)23(31)15-20(19)21/h6-9,11,13-15,21,30H,10,12,16H2,1-5H3/t21-/m0/s1
SOFSXTKPGSIDCI-NRFANRHFSA-N
CSID:292500, http://www.chemspider.com/Chemical-Structure.292500.html (accessed 04:40, Jun 1, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.50 (Adapted Stein & Brown method) Melting Pt (deg C): 257.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-014 (Modified Grain method) Subcooled liquid VP: 7.28E-012 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): 21.19 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5403 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.227E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -17.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.858 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5406 Biowin2 (Non-Linear Model) : 0.1615 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6650 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0413 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0418 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5784 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): 9.71E-010 Pa (7.28E-012 mm Hg) Log Koa (Koawin est ): 20.858 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09E+003 Octanol/air (Koa) model: 1.77E+008 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 = 415.1215 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.551 Min Ozone Reaction: OVERALL Ozone Rate Constant = 64.055000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 25.763 Min 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 : 2.833E+005 Log Koc: 5.452 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 = 2.240 (BCF = 173.6) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 2.24E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.712E+015 hours (2.38E+014 days) Half-Life from Model Lake : 6.231E+016 hours (2.596E+015 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 8.23e-008 0.253 1000 Water 4.26 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.12 3.89e+004 0 Persistence Time: 7.96e+003 hr
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