Try beta.chemspider
- Double-bond stereo
8-Bromo-10a-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-10,10-dimethyl-3,4,10,10a-tetrahydropyrimido[1,2-a]indol-2(1H)-one
CC1(c2cc(ccc2N3C1(NC(=O)CC3)/C=C/c4ccc(c(c4)OC)OC)Br)C
InChI=1S/C23H25BrN2O3/c1-22(2)17-14-16(24)6-7-18(17)26-12-10-21(27)25-23(22,26)11-9-15-5-8-19(28-3)20(13-15)29-4/h5-9,11,13-14H,10,12H2,1-4H3,(H,25,27)/b11-9+
MPJQPPSUCILQQL-PKNBQFBNSA-N
CSID:4745918, http://www.chemspider.com/Chemical-Structure.4745918.html (accessed 07:47, Apr 24, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.68 (Adapted Stein & Brown method) Melting Pt (deg C): 245.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-012 (Modified Grain method) Subcooled liquid VP: 4.53E-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): 0.3315 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1991 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.377E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -11.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3845 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3679 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9880 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1124 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9722 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): 6.04E-008 Pa (4.53E-010 mm Hg) Log Koa (Koawin est ): 15.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 49.7 Octanol/air (Koa) model: 838 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 = 205.4961 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 213.0960 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.625 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.602 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.338400 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.388400 E-17 cm3/molecule-sec [Trans-] Half-Life = 20.550 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 11.516 Hrs (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 : 1.445E+005 Log Koc: 5.160 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 = 2.551 (BCF = 356) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 1.19E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.052E+010 hours (4.384E+008 days) Half-Life from Model Lake : 1.148E+011 hours (4.783E+009 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 0.000596 1.18 1000 Water 3.96 4.32e+003 1000 Soil 93 8.64e+003 1000 Sediment 3.01 3.89e+004 0 Persistence Time: 7.98e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight