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- Double-bond stereo
(2Z,2'E)-2,2'-(5,5-Dimethyl-1,3-cyclohexanediylidene)dihydrazinecarbothioamide
CC1(C/C(=N/NC(=S)N)/C/C(=N/NC(=S)N)/C1)C
InChI=1S/C10H18N6S2/c1-10(2)4-6(13-15-8(11)17)3-7(5-10)14-16-9(12)18/h3-5H2,1-2H3,(H3,11,15,17)(H3,12,16,18)/b13-6-,14-7+
KKXVDQUQEHMUKO-SBLPDQQFSA-N
CSID:20157593, http://www.chemspider.com/Chemical-Structure.20157593.html (accessed 15:38, Apr 26, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.44 (Adapted Stein & Brown method) Melting Pt (deg C): 180.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-008 (Modified Grain method) Subcooled liquid VP: 1.5E-006 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): 3.347 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.071 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.76E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.099E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -9.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8476 Biowin2 (Non-Linear Model) : 0.9309 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2457 (months ) Biowin4 (Primary Survey Model) : 3.6919 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2409 Biowin6 (MITI Non-Linear Model): 0.0561 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1531 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): 0.0002 Pa (1.5E-006 mm Hg) Log Koa (Koawin est ): 13.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.015 Octanol/air (Koa) model: 14.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.351 Mackay model : 0.545 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.5737 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.744 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.448 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 671.4 Log Koc: 2.827 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 = 2.585 (BCF = 384.5) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 7.76E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.277E+008 hours (5.32E+006 days) Half-Life from Model Lake : 1.393E+009 hours (5.804E+007 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 6.07e-005 1.49 1000 Water 8.12 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.67 1.3e+004 0 Persistence Time: 3e+003 hr
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