1-[6,7-Dimethyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
CC1C(c2cc3c(cc2OC1(C)N4CCCC4)OCO3)c5cc(c(c(c5)OC)OC)OC
InChI=1S/C25H31NO6/c1-15-23(16-10-21(27-3)24(29-5)22(11-16)28-4)17-12-19-20(31-14-30-19)13-18(17)32-25(15,2)26-8-6-7-9-26/h10-13,15,23H,6-9,14H2,1-5H3
SMDGYUXIZWCCHF-UHFFFAOYSA-N
CSID:129315, http://www.chemspider.com/Chemical-Structure.129315.html (accessed 07:21, Apr 20, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.66 (Adapted Stein & Brown method) Melting Pt (deg C): 214.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-010 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 2.131 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.076917 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.26E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.847E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -11.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5145 Biowin2 (Non-Linear Model) : 0.7627 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3802 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0752 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4923 Biowin6 (MITI Non-Linear Model): 0.0919 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3617 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): 2.96E-006 Pa (2.22E-008 mm Hg) Log Koa (Koawin est ): 16.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01 Octanol/air (Koa) model: 5.24E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 297.5421 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.882 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.198E+005 Log Koc: 5.857 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 = 2.816 (BCF = 654.7) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 4.26E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.891E+010 hours (1.205E+009 days) Half-Life from Model Lake : 3.154E+011 hours (1.314E+010 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 3.85e-006 0.863 1000 Water 3.5 4.32e+003 1000 Soil 90.2 8.64e+003 1000 Sediment 6.31 3.89e+004 0 Persistence Time: 8.67e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight