Try beta.chemspider
- Double-bond stereo
8,10,10-Trimethyl-10a-{(E)-2-[3-(pentyloxy)phenyl]vinyl}-3,4,10,10a-tetrahydropyrimido[1,2-a]indol-2(1H)-one
CCCCCOc1cccc(c1)/C=C/C23C(c4cc(ccc4N2CCC(=O)N3)C)(C)C
InChI=1S/C27H34N2O2/c1-5-6-7-17-31-22-10-8-9-21(19-22)13-15-27-26(3,4)23-18-20(2)11-12-24(23)29(27)16-14-25(30)28-27/h8-13,15,18-19H,5-7,14,16-17H2,1-4H3,(H,28,30)/b15-13+
FVYTTZZSSMMPNF-FYWRMAATSA-N
CSID:4848653, http://www.chemspider.com/Chemical-Structure.4848653.html (accessed 19:39, May 21, 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) = 7.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.84 (Adapted Stein & Brown method) Melting Pt (deg C): 245.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-012 (Modified Grain method) Subcooled liquid VP: 4.22E-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): 0.0009296 log Kow used: 7.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0054088 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.013E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.50 (KowWin est) Log Kaw used: -8.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4803 Biowin2 (Non-Linear Model) : 0.2237 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7063 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1320 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1888 Biowin6 (MITI Non-Linear Model): 0.0191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1764 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): 5.63E-008 Pa (4.22E-010 mm Hg) Log Koa (Koawin est ): 16.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 53.3 Octanol/air (Koa) model: 4.67E+003 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 = 310.8662 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 318.4662 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 24.773 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 24.182 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 8.436E+005 Log Koc: 5.926 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 = 4.130 (BCF = 1.347e+004) log Kow used: 7.50 (estimated) Volatilization from Water: Henry LC: 4.07E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.943E+007 hours (1.226E+006 days) Half-Life from Model Lake : 3.211E+008 hours (1.338E+007 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.00336 0.801 1000 Water 0.771 4.32e+003 1000 Soil 40.4 8.64e+003 1000 Sediment 58.8 3.89e+004 0 Persistence Time: 1.08e+004 hr
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