Try beta.chemspider
- 1 of 1 defined stereocentres
(5R)-2,2-Dimethyl-5-(2,3,4-trimethoxyphenyl)-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one
CC1(CC2=C([C@H](Nc3c2c4ccccc4cc3)c5ccc(c(c5OC)OC)OC)C(=O)C1)C
InChI=1S/C28H29NO4/c1-28(2)14-19-23-17-9-7-6-8-16(17)10-12-20(23)29-25(24(19)21(30)15-28)18-11-13-22(31-3)27(33-5)26(18)32-4/h6-13,25,29H,14-15H2,1-5H3/t25-/m1/s1
UOVHWDQSTBWHMY-RUZDIDTESA-N
CSID:891895, http://www.chemspider.com/Chemical-Structure.891895.html (accessed 11:55, May 5, 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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.47 (Adapted Stein & Brown method) Melting Pt (deg C): 249.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.1E-013 (Modified Grain method) Subcooled liquid VP: 2.52E-010 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): 0.03773 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00058299 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.408E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -13.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5213 Biowin2 (Non-Linear Model) : 0.3480 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6751 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1551 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1034 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0020 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): 3.36E-008 Pa (2.52E-010 mm Hg) Log Koa (Koawin est ): 18.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 89.3 Octanol/air (Koa) model: 1.29E+006 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 = 443.4535 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.366 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 2.563E+006 Log Koc: 6.409 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 = 3.481 (BCF = 3028) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 1.25E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.864E+011 hours (4.11E+010 days) Half-Life from Model Lake : 1.076E+013 hours (4.484E+011 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 9.26e-006 0.202 1000 Water 2.11 4.32e+003 1000 Soil 72.6 8.64e+003 1000 Sediment 25.3 3.89e+004 0 Persistence Time: 1.08e+004 hr
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