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N-Cyclopropyl-4-(2-pyrimidinyl)-1,4-diazepane-1-carbothioamide
c1cnc(nc1)N2CCCN(CC2)C(=S)NC3CC3
InChI=1S/C13H19N5S/c19-13(16-11-3-4-11)18-8-2-7-17(9-10-18)12-14-5-1-6-15-12/h1,5-6,11H,2-4,7-10H2,(H,16,19)
QDYVXYKMQUQPLV-UHFFFAOYSA-N
CSID:21368411, http://www.chemspider.com/Chemical-Structure.21368411.html (accessed 13:34, 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.47 (Adapted Stein & Brown method) Melting Pt (deg C): 166.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-007 (Modified Grain method) Subcooled liquid VP: 7.66E-006 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): 6704 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 791.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.448E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -7.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6204 Biowin2 (Non-Linear Model) : 0.3866 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2772 (weeks-months) Biowin4 (Primary Survey Model) : 3.3650 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1039 Biowin6 (MITI Non-Linear Model): 0.0279 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8936 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): 0.00102 Pa (7.66E-006 mm Hg) Log Koa (Koawin est ): 8.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00294 Octanol/air (Koa) model: 0.000116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0959 Mackay model : 0.19 Octanol/air (Koa) model: 0.00919 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.0389 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.672 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.39 Log Koc: 1.421 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 = 0.563 (BCF = 3.66) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 2.26E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.315E+005 hours (1.798E+004 days) Half-Life from Model Lake : 4.707E+006 hours (1.961E+005 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.0212 1.34 1000 Water 32 900 1000 Soil 67.9 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 1.06e+003 hr
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