Try beta.chemspider
2-(4-Isopropylphenyl)-2,3-dihydro-1H-perimidine
CC(C)c1ccc(cc1)C2Nc3cccc4c3c(ccc4)N2
InChI=1S/C20H20N2/c1-13(2)14-9-11-16(12-10-14)20-21-17-7-3-5-15-6-4-8-18(22-20)19(15)17/h3-13,20-22H,1-2H3
VBILVOBHJIPKHI-UHFFFAOYSA-N
CSID:1135327, http://www.chemspider.com/Chemical-Structure.1135327.html (accessed 22:26, Jun 15, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.57 (Adapted Stein & Brown method) Melting Pt (deg C): 186.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-008 (Modified Grain method) Subcooled liquid VP: 7.1E-007 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): 0.2292 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14627 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.22E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.434E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -6.671 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1974 Biowin2 (Non-Linear Model) : 0.0131 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2171 (months ) Biowin4 (Primary Survey Model) : 3.1464 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3977 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8813 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): 9.47E-005 Pa (7.1E-007 mm Hg) Log Koa (Koawin est ): 10.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0317 Octanol/air (Koa) model: 0.024 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.534 Mackay model : 0.717 Octanol/air (Koa) model: 0.658 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 375.6319 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.502 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.625 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.189E+006 Log Koc: 6.075 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 = 2.624 (BCF = 420.4) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 5.22E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.905E+005 hours (7937 days) Half-Life from Model Lake : 2.078E+006 hours (8.659E+004 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 0.0139 0.683 1000 Water 11.4 1.44e+003 1000 Soil 81.2 2.88e+003 1000 Sediment 7.4 1.3e+004 0 Persistence Time: 1.95e+003 hr
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