Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
3-[(1R)-1-(4-Isopropoxyphenyl)-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-N,N-dimethyl-1-propanaminium
CC(C)Oc1ccc(cc1)[C@@H]2c3c(=O)c4ccccc4oc3C(=O)N2CCC[NH+](C)C
InChI=1S/C25H28N2O4/c1-16(2)30-18-12-10-17(11-13-18)22-21-23(28)19-8-5-6-9-20(19)31-24(21)25(29)27(22)15-7-14-26(3)4/h5-6,8-13,16,22H,7,14-15H2,1-4H3/p+1/t22-/m1/s1
PWYRQABEYQWKPH-JOCHJYFZSA-O
CSID:1520087, http://www.chemspider.com/Chemical-Structure.1520087.html (accessed 05:14, Jun 17, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.74 (Adapted Stein & Brown method) Melting Pt (deg C): 242.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-012 (Modified Grain method) Subcooled liquid VP: 6.07E-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): 3.913 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3282 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.761E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -15.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8229 Biowin2 (Non-Linear Model) : 0.8248 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8222 (months ) Biowin4 (Primary Survey Model) : 3.2905 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1663 Biowin6 (MITI Non-Linear Model): 0.0266 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9790 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): 8.09E-008 Pa (6.07E-010 mm Hg) Log Koa (Koawin est ): 18.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.1 Octanol/air (Koa) model: 1.03E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.5512 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.727 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.632E+004 Log Koc: 4.560 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 = 0.954 (BCF = 8.992) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 1.01E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.189E+014 hours (4.953E+012 days) Half-Life from Model Lake : 1.297E+015 hours (5.403E+013 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 1.18e-007 1.12 1000 Water 9.8 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.439 1.3e+004 0 Persistence Time: 2.77e+003 hr
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