Try beta.chemspider
4-Amino-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexane]-2(6H)-thione
c1ccc-2c(c1)CC3(CCCCC3)c4c2[nH]c(=S)nc4N
InChI=1S/C17H19N3S/c18-15-13-14(19-16(21)20-15)12-7-3-2-6-11(12)10-17(13)8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-10H2,(H3,18,19,20,21)
ZJIGLUBVIVSCKR-UHFFFAOYSA-N
CSID:722323, http://www.chemspider.com/Chemical-Structure.722323.html (accessed 02:07, Jul 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.31 (Adapted Stein & Brown method) Melting Pt (deg C): 202.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-009 (Modified Grain method) Subcooled liquid VP: 9.66E-008 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): 0.3601 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.065903 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.402E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -7.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.608 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6868 Biowin2 (Non-Linear Model) : 0.5819 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2007 (months ) Biowin4 (Primary Survey Model) : 3.4021 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0974 Biowin6 (MITI Non-Linear Model): 0.0378 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1696 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): 1.29E-005 Pa (9.66E-008 mm Hg) Log Koa (Koawin est ): 12.608 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.233 Octanol/air (Koa) model: 0.995 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.894 Mackay model : 0.949 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.7692 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.789 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.963E+004 Log Koc: 4.696 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 = 3.400 (BCF = 2514) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 1.29E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.827E+005 hours (3.261E+004 days) Half-Life from Model Lake : 8.539E+006 hours (3.558E+005 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 0.0167 1.41 1000 Water 5.98 1.44e+003 1000 Soil 57.4 2.88e+003 1000 Sediment 36.6 1.3e+004 0 Persistence Time: 2.96e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight