Try beta.chemspider
- 2 of 2 defined stereocentres
(3R,5R)-5,10-Dimethoxy-2,2,3-trimethyl-5-(3-methyl-2-buten-1-yl)-3,5-dihydrodifuro[2,3-b:2',3'-f]quinolin-4(2H)-one
C[C@@H]1C2=C(c3c(c4ccoc4nc3[C@@](C2=O)(CC=C(C)C)OC)OC)OC1(C)C
InChI=1S/C23H27NO5/c1-12(2)8-10-23(27-7)19-16(17(26-6)14-9-11-28-21(14)24-19)18-15(20(23)25)13(3)22(4,5)29-18/h8-9,11,13H,10H2,1-7H3/t13-,23-/m1/s1
IYJHFODRNNISAH-JCQPUDPBSA-N
CSID:9328821, http://www.chemspider.com/Chemical-Structure.9328821.html (accessed 02:06, Jul 4, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.25 (Adapted Stein & Brown method) Melting Pt (deg C): 207.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.95E-010 (Modified Grain method) Subcooled liquid VP: 5.13E-008 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): 0.4417 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.037 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.045E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -11.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.673 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3655 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7986 (months ) Biowin4 (Primary Survey Model) : 3.0028 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0682 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3167 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): 6.84E-006 Pa (5.13E-008 mm Hg) Log Koa (Koawin est ): 15.673 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.439 Octanol/air (Koa) model: 1.16E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.972 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 402.7263 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.122 Min Ozone Reaction: OVERALL Ozone Rate Constant = 111.249992 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.834 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2986 Log Koc: 3.475 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 = 2.777 (BCF = 598.7) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 1.72E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.786E+009 hours (2.828E+008 days) Half-Life from Model Lake : 7.403E+010 hours (3.085E+009 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 1.86e-005 0.178 1000 Water 7.65 1.44e+003 1000 Soil 84.4 2.88e+003 1000 Sediment 7.91 1.3e+004 0 Persistence Time: 3.1e+003 hr
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