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- Charge
- Double-bond stereo
- 2 of 2 defined stereocentres
4-[2-({[(2Z)-2-({5-[(1S,2S)-2-Methylcyclopropyl]-2-furyl}methylene)hydrazino]carbonothioyl}amino)ethyl]morpholin-4-ium
S=C(NCC[NH+]1CCOCC1)N/N=C\c2oc(cc2)[C@H]3C[C@@H]3C
InChI=1S/C16H24N4O2S/c1-12-10-14(12)15-3-2-13(22-15)11-18-19-16(23)17-4-5-20-6-8-21-9-7-20/h2-3,11-12,14H,4-10H2,1H3,(H2,17,19,23)/p+1/b18-11-/t12-,14-/m0/s1
LNTQZDLJDQDRBT-XSSVRIRQSA-O
CSID:7678959, http://www.chemspider.com/Chemical-Structure.7678959.html (accessed 06:26, Jun 13, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.48 (Adapted Stein & Brown method) Melting Pt (deg C): 184.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-008 (Modified Grain method) Subcooled liquid VP: 8.46E-007 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): 25.43 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1066.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.168E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -10.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2996 Biowin2 (Non-Linear Model) : 0.0155 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0631 (months ) Biowin4 (Primary Survey Model) : 3.2015 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0383 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8912 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): 0.000113 Pa (8.46E-007 mm Hg) Log Koa (Koawin est ): 13.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0266 Octanol/air (Koa) model: 12.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.49 Mackay model : 0.68 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 406.0659 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.965 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.585 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5348 Log Koc: 3.728 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 = 1.525 (BCF = 33.53) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 3.84E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.797E+009 hours (1.165E+008 days) Half-Life from Model Lake : 3.051E+010 hours (1.271E+009 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 4.58e-006 0.632 1000 Water 11.3 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.219 1.3e+004 0 Persistence Time: 2.63e+003 hr
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