(1Z,1'E)-2,2'-Disulfanediylbis[N'-(adamantan-1-ylmethyl)ethanimidamide]
C1C2CC3CC1CC(C2)(C3)C/N=C(\CSSC/C(=N/CC45CC6CC(C4)CC(C6)C5)/N)/N
InChI=1S/C26H42N4S2/c27-23(29-15-25-7-17-1-18(8-25)3-19(2-17)9-25)13-31-32-14-24(28)30-16-26-10-20-4-21(11-26)6-22(5-20)12-26/h17-22H,1-16H2,(H2,27,29)(H2,28,30)
OULNLBKZTPZSEI-UHFFFAOYSA-N
CSID:57892, http://www.chemspider.com/Chemical-Structure.57892.html (accessed 13:22, Apr 19, 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) = 9.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.34 (Adapted Stein & Brown method) Melting Pt (deg C): 237.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.64E-012 (Modified Grain method) Subcooled liquid VP: 1.13E-009 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): 1.811e-005 log Kow used: 9.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00015365 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.945E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.08 (KowWin est) Log Kaw used: -11.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1537 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7257 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8559 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0560 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9319 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): 1.51E-007 Pa (1.13E-009 mm Hg) Log Koa (Koawin est ): 20.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.9 Octanol/air (Koa) model: 3.47E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 325.8363 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.635 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.96E+008 Log Koc: 8.598 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 = 1.954 (BCF = 90) log Kow used: 9.08 (estimated) Volatilization from Water: Henry LC: 2.08E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.133E+009 hours (2.556E+008 days) Half-Life from Model Lake : 6.691E+010 hours (2.788E+009 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.000221 0.788 1000 Water 0.597 4.32e+003 1000 Soil 51.8 8.64e+003 1000 Sediment 47.6 3.89e+004 0 Persistence Time: 1.46e+004 hr
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