Try beta.chemspider
S-(2,5-Diaminopentyl) dihydrogen phosphorothioate
C(CC(CSP(=O)(O)O)N)CN
InChI=1S/C5H15N2O3PS/c6-3-1-2-5(7)4-12-11(8,9)10/h5H,1-4,6-7H2,(H2,8,9,10)
UFEQAHRMNBEVLL-UHFFFAOYSA-N
CSID:2315635, http://www.chemspider.com/Chemical-Structure.2315635.html (accessed 17:49, Apr 27, 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) = -1.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.44 (Adapted Stein & Brown method) Melting Pt (deg C): 86.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-008 (Modified Grain method) Subcooled liquid VP: 6.57E-008 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): 1e+006 log Kow used: -1.12 (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 : 4.39E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.764E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.12 (KowWin est) Log Kaw used: -17.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.626 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9532 Biowin2 (Non-Linear Model) : 0.8990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7747 (weeks ) Biowin4 (Primary Survey Model) : 3.6252 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2884 Biowin6 (MITI Non-Linear Model): 0.0685 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1288 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): 8.76E-006 Pa (6.57E-008 mm Hg) Log Koa (Koawin est ): 16.626 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.342 Octanol/air (Koa) model: 1.04E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.925 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.6367 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.204 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 66.95 Log Koc: 1.826 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 = 0.500 (BCF = 3.162) log Kow used: -1.12 (estimated) Volatilization from Water: Henry LC: 4.39E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.952E+016 hours (8.133E+014 days) Half-Life from Model Lake : 2.129E+017 hours (8.873E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.46e-011 2.41 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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