Try beta.chemspider
- Double-bond stereo
(3Z)-3-{[4-(4-Chlorophenyl)-6-(4-methylphenyl)-2-pyrimidinyl]imino}-1-[(dimethylamino)methyl]-1,3-dihydro-2H-indol-2-one
CC1=CC=C(C=C1)C2=CC(=NC(=N2)/N=C\3/C4=CC=CC=C4N(C3=O)CN(C)C)C5=CC=C(C=C5)Cl
InChI=1S/C28H24ClN5O/c1-18-8-10-19(11-9-18)23-16-24(20-12-14-21(29)15-13-20)31-28(30-23)32-26-22-6-4-5-7-25(22)34(27(26)35)17-33(2)3/h4-16H,17H2,1-3H3/b32-26-
BPHSRFLQQCYMJJ-FSRJSHLRSA-N
CSID:7846736, http://www.chemspider.com/Chemical-Structure.7846736.html (accessed 14:35, May 10, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.23 (Adapted Stein & Brown method) Melting Pt (deg C): 291.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-015 (Modified Grain method) Subcooled liquid VP: 1.11E-012 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): 0.3111 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56853 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.27E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.446E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -12.591 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3952 Biowin2 (Non-Linear Model) : 0.0081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5436 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8359 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4753 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9544 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): 1.48E-010 Pa (1.11E-012 mm Hg) Log Koa (Koawin est ): 16.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E+004 Octanol/air (Koa) model: 1.12E+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 = 124.6381 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.030 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.559E+006 Log Koc: 6.551 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 = 2.435 (BCF = 272.4) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 6.27E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.05E+011 hours (8.542E+009 days) Half-Life from Model Lake : 2.236E+012 hours (9.318E+010 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.00916 2.06 1000 Water 5.05 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 2.6 3.89e+004 0 Persistence Time: 6.05e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight