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2-[3-(Cyclohexylamino)propyl]guanidine
C1CCC(CC1)NCCCN=C(N)N
InChI=1S/C10H22N4/c11-10(12)14-8-4-7-13-9-5-2-1-3-6-9/h9,13H,1-8H2,(H4,11,12,14)
JFCBDCWYMZCHTF-UHFFFAOYSA-N
CSID:474206, http://www.chemspider.com/Chemical-Structure.474206.html (accessed 18:38, 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) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.32 (Adapted Stein & Brown method) Melting Pt (deg C): 94.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000156 (Modified Grain method) Subcooled liquid VP: 0.000734 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): 4518 log Kow used: 1.16 (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 : 3.72E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.010E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -11.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8070 Biowin2 (Non-Linear Model) : 0.7863 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7854 (weeks ) Biowin4 (Primary Survey Model) : 3.6049 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4148 Biowin6 (MITI Non-Linear Model): 0.2419 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5307 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): 0.0979 Pa (0.000734 mm Hg) Log Koa (Koawin est ): 12.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.07E-005 Octanol/air (Koa) model: 2.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00111 Mackay model : 0.00245 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.6069 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.841 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00178 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1091 Log Koc: 3.038 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 = 0.197 (BCF = 1.573) log Kow used: 1.16 (estimated) Volatilization from Water: Henry LC: 3.72E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.216E+010 hours (9.235E+008 days) Half-Life from Model Lake : 2.418E+011 hours (1.007E+010 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 8.19e-007 1.68 1000 Water 33.1 360 1000 Soil 66.8 720 1000 Sediment 0.0689 3.24e+003 0 Persistence Time: 620 hr
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