Try beta.chemspider
- Double-bond stereo
10a-{(E)-2-[4-(Heptyloxy)-3-methoxyphenyl]vinyl}-10,10-dimethyl-3,4,10,10a-tetrahydropyrimido[1,2-a]indol-2(1H)-one
CCCCCCCOc1ccc(cc1OC)/C=C/C23C(c4ccccc4N2CCC(=O)N3)(C)C
InChI=1S/C29H38N2O3/c1-5-6-7-8-11-20-34-25-15-14-22(21-26(25)33-4)16-18-29-28(2,3)23-12-9-10-13-24(23)31(29)19-17-27(32)30-29/h9-10,12-16,18,21H,5-8,11,17,19-20H2,1-4H3,(H,30,32)/b18-16+
ODYLVZFQEUIVDY-FBMGVBCBSA-N
CSID:4756888, http://www.chemspider.com/Chemical-Structure.4756888.html (accessed 16:04, Jul 7, 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): 606.10 (Adapted Stein & Brown method) Melting Pt (deg C): 262.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-013 (Modified Grain method) Subcooled liquid VP: 5.11E-011 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): 0.0004919 log Kow used: 7.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00079523 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.609E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.50 (KowWin est) Log Kaw used: -9.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.303 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5366 Biowin2 (Non-Linear Model) : 0.4505 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6257 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2141 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3108 Biowin6 (MITI Non-Linear Model): 0.0351 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6542 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): 6.81E-009 Pa (5.11E-011 mm Hg) Log Koa (Koawin est ): 17.303 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 440 Octanol/air (Koa) model: 4.93E+004 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 = 307.6905 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 315.2905 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 25.029 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 24.425 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 : 1.288E+006 Log Koc: 6.110 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 = 4.131 (BCF = 1.352e+004) log Kow used: 7.50 (estimated) Volatilization from Water: Henry LC: 3.85E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.271E+008 hours (1.363E+007 days) Half-Life from Model Lake : 3.568E+009 hours (1.487E+008 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 0.00337 0.808 1000 Water 0.77 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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