Try beta.chemspider
- 1 of 1 defined stereocentres
1-Cyano-2-[(2S)-3,3-dimethyl-2-butanyl]-3-(4-pyridinyl)guanidine
C[C@@H](C(C)(C)C)/N=C(\NC#N)/Nc1ccncc1
InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)/t10-/m0/s1
IVVNZDGDKPTYHK-JTQLQIEISA-N
CSID:5036266, http://www.chemspider.com/Chemical-Structure.5036266.html (accessed 16:26, May 23, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.75 (Adapted Stein & Brown method) Melting Pt (deg C): 127.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-006 (Modified Grain method) Subcooled liquid VP: 4.47E-005 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): 165.5 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4575e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.309E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -10.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0585 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0958 (months ) Biowin4 (Primary Survey Model) : 3.2132 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1574 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0008 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): 0.00596 Pa (4.47E-005 mm Hg) Log Koa (Koawin est ): 12.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000503 Octanol/air (Koa) model: 1.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0179 Mackay model : 0.0387 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.1500 E-12 cm3/molecule-sec Half-Life = 0.959 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.511 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0283 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2283 Log Koc: 3.359 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 = 1.267 (BCF = 18.47) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 1.47E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.238E+008 hours (2.599E+007 days) Half-Life from Model Lake : 6.806E+009 hours (2.836E+008 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 8.5e-006 23 1000 Water 14.1 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 0.133 1.3e+004 0 Persistence Time: 2.41e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight