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1,3-Diphenylguanidine
c1ccc(cc1)NC(=N)Nc2ccccc2
InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)
OWRCNXZUPFZXOS-UHFFFAOYSA-N
CSID:7313, http://www.chemspider.com/Chemical-Structure.7313.html (accessed 00:41, Apr 25, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.34 (Adapted Stein & Brown method) Melting Pt (deg C): 104.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-005 (Modified Grain method) Subcooled liquid VP: 0.000145 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): 1645 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6358.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.12E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.039E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -9.536 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.316 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6694 Biowin2 (Non-Linear Model) : 0.8455 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6414 (weeks-months) Biowin4 (Primary Survey Model) : 3.4443 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0081 Biowin6 (MITI Non-Linear Model): 0.0266 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0403 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): 0.0193 Pa (0.000145 mm Hg) Log Koa (Koawin est ): 12.316 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000155 Octanol/air (Koa) model: 0.508 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00557 Mackay model : 0.0123 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.7969 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.951 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00892 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5868 Log Koc: 3.769 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 = 1.441 (BCF = 27.6) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 7.12E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.195E+008 hours (4.98E+006 days) Half-Life from Model Lake : 1.304E+009 hours (5.433E+007 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 5.64e-005 3.9 1000 Water 13.9 900 1000 Soil 85.9 1.8e+003 1000 Sediment 0.197 8.1e+003 0 Persistence Time: 1.73e+003 hr
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