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2-(2-Methylphenyl)guanidine
Cc1ccccc1N=C(N)N
InChI=1S/C8H11N3/c1-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3,(H4,9,10,11)
VVFVRTNNLLZXAL-UHFFFAOYSA-N
CSID:362253, http://www.chemspider.com/Chemical-Structure.362253.html (accessed 23:07, Jun 15, 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) = 1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 272.70 (Adapted Stein & Brown method) Melting Pt (deg C): 62.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00369 (Modified Grain method) Subcooled liquid VP: 0.00821 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): 9.577e+004 log Kow used: 1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.564E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.07 (KowWin est) Log Kaw used: -9.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.306 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7312 Biowin2 (Non-Linear Model) : 0.8126 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7946 (weeks ) Biowin4 (Primary Survey Model) : 3.5640 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3426 Biowin6 (MITI Non-Linear Model): 0.2702 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0826 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): 1.09 Pa (0.00821 mm Hg) Log Koa (Koawin est ): 10.306 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.74E-006 Octanol/air (Koa) model: 0.00497 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.9E-005 Mackay model : 0.000219 Octanol/air (Koa) model: 0.284 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.7199 E-12 cm3/molecule-sec Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.690 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1378 Log Koc: 3.139 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 = 0.121 (BCF = 1.321) log Kow used: 1.07 (estimated) Volatilization from Water: Henry LC: 1.42E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.036E+007 hours (2.098E+006 days) Half-Life from Model Lake : 5.494E+008 hours (2.289E+007 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.000315 5.38 1000 Water 34 360 1000 Soil 66 720 1000 Sediment 0.0691 3.24e+003 0 Persistence Time: 614 hr
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