Try beta.chemspider
4-[(2,6-Dimethylphenyl)amino]-7,7-dimethyl-1-(3-methylphenyl)-8-oxa-1,3-diazaspiro[4.5]dec-3-ene-2-thione
Cc1cccc(c1)N2C(=S)N=C(C23CCOC(C3)(C)C)Nc4c(cccc4C)C
InChI=1S/C24H29N3OS/c1-16-8-6-11-19(14-16)27-22(29)26-21(24(27)12-13-28-23(4,5)15-24)25-20-17(2)9-7-10-18(20)3/h6-11,14H,12-13,15H2,1-5H3,(H,25,26,29)
VXIZFBJYWYNFEU-UHFFFAOYSA-N
CSID:2594153, http://www.chemspider.com/Chemical-Structure.2594153.html (accessed 13:37, May 4, 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) = 7.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.61 (Adapted Stein & Brown method) Melting Pt (deg C): 235.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.54E-012 (Modified Grain method) Subcooled liquid VP: 1.58E-009 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): 0.001864 log Kow used: 7.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.2157e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.457E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.22 (KowWin est) Log Kaw used: -8.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0213 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4519 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8345 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1528 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2378 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): 2.11E-007 Pa (1.58E-009 mm Hg) Log Koa (Koawin est ): 15.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.2 Octanol/air (Koa) model: 968 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.4095 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.364E+004 Log Koc: 4.527 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 = 4.504 (BCF = 3.193e+004) log Kow used: 7.22 (estimated) Volatilization from Water: Henry LC: 1.03E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.148E+007 hours (4.782E+005 days) Half-Life from Model Lake : 1.252E+008 hours (5.216E+006 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.00472 1.19 1000 Water 0.79 4.32e+003 1000 Soil 41.3 8.64e+003 1000 Sediment 57.9 3.89e+004 0 Persistence Time: 1.08e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight