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- Double-bond stereo
1,1'-{6-[(2Z)-2-Benzylidenehydrazino]-2,4-pyrimidinediyl}diazepane
c1ccc(cc1)/C=N\Nc2cc(nc(n2)N3CCCCCC3)N4CCCCCC4
InChI=1S/C23H32N6/c1-2-9-15-28(14-8-1)22-18-21(27-24-19-20-12-6-5-7-13-20)25-23(26-22)29-16-10-3-4-11-17-29/h5-7,12-13,18-19H,1-4,8-11,14-17H2,(H,25,26,27)/b24-19-
DZLCPDKSRYZORF-CLCOLTQESA-N
CSID:4867791, http://www.chemspider.com/Chemical-Structure.4867791.html (accessed 20:49, Jun 7, 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) = 6.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.16 (Adapted Stein & Brown method) Melting Pt (deg C): 220.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.18E-011 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 0.02259 log Kow used: 6.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2426 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.75E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.870E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.06 (KowWin est) Log Kaw used: -7.814 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.874 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2782 Biowin2 (Non-Linear Model) : 0.0054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8441 (months ) Biowin4 (Primary Survey Model) : 2.7103 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3491 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0751 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): 1.35E-006 Pa (1.01E-008 mm Hg) Log Koa (Koawin est ): 13.874 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23 Octanol/air (Koa) model: 18.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 255.9805 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.501 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.076E+006 Log Koc: 6.032 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 = 3.969 (BCF = 9307) log Kow used: 6.06 (estimated) Volatilization from Water: Henry LC: 3.75E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.093E+006 hours (1.289E+005 days) Half-Life from Model Lake : 3.375E+007 hours (1.406E+006 days) Removal In Wastewater Treatment: Total removal: 92.39 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.62 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 0.0107 1 1000 Water 2.77 1.44e+003 1000 Soil 38 2.88e+003 1000 Sediment 59.3 1.3e+004 0 Persistence Time: 3.98e+003 hr
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