Try beta.chemspider
- Charge
- Double-bond stereo
4-(Methylcarbamothioyl)-1-[(2E)-3-phenyl-2-propen-1-yl]piperazin-1-ium
S=C(NC)N2CC[NH+](C\C=C\c1ccccc1)CC2
InChI=1S/C15H21N3S/c1-16-15(19)18-12-10-17(11-13-18)9-5-8-14-6-3-2-4-7-14/h2-8H,9-13H2,1H3,(H,16,19)/p+1/b8-5+
KNWFGNXJHDINJW-VMPITWQZSA-O
CSID:5385473, http://www.chemspider.com/Chemical-Structure.5385473.html (accessed 16:14, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.13 (Adapted Stein & Brown method) Melting Pt (deg C): 150.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.18E-007 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 4194 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 242.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.204E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -8.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7494 Biowin2 (Non-Linear Model) : 0.7966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3035 (weeks-months) Biowin4 (Primary Survey Model) : 3.3727 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1168 Biowin6 (MITI Non-Linear Model): 0.0347 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7463 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): 0.00181 Pa (1.36E-005 mm Hg) Log Koa (Koawin est ): 10.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00165 Octanol/air (Koa) model: 0.0164 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0564 Mackay model : 0.117 Octanol/air (Koa) model: 0.567 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 305.9203 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 313.5203 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 25.174 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 24.563 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5233 Log Koc: 3.719 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 = 0.757 (BCF = 5.72) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 2.85E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.409E+007 hours (1.421E+006 days) Half-Life from Model Lake : 3.719E+008 hours (1.55E+007 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 0.000303 0.694 1000 Water 25.2 900 1000 Soil 74.8 1.8e+003 1000 Sediment 0.086 8.1e+003 0 Persistence Time: 1.36e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight