1,2-Di(1,2-dihydro-5-acenaphthylenyl)guanidine
c1cc2c3c(ccc(c3c1)N/C(=N/c4ccc5c6c4cccc6CC5)/N)CC2
InChI=1S/C25H21N3/c26-25(27-21-13-11-17-9-7-15-3-1-5-19(21)23(15)17)28-22-14-12-18-10-8-16-4-2-6-20(22)24(16)18/h1-6,11-14H,7-10H2,(H3,26,27,28)
DPWVUEQXMOBVOQ-UHFFFAOYSA-N
CSID:165793, http://www.chemspider.com/Chemical-Structure.165793.html (accessed 16:06, Nov 28, 2023)
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) = 6.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.20 (Adapted Stein & Brown method) Melting Pt (deg C): 213.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-010 (Modified Grain method) Subcooled liquid VP: 2.42E-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): 0.0129 log Kow used: 6.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7538 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.824E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.56 (KowWin est) Log Kaw used: -8.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.734 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5745 Biowin2 (Non-Linear Model) : 0.1041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3960 (weeks-months) Biowin4 (Primary Survey Model) : 3.3233 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2284 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3792 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): 3.23E-006 Pa (2.42E-008 mm Hg) Log Koa (Koawin est ): 14.734 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.93 Octanol/air (Koa) model: 133 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 533.7953 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.427 Min Ozone Reaction: OVERALL Ozone Rate Constant = 16.320000 E-17 cm3/molecule-sec Half-Life = 0.070 Days (at 7E11 mol/cm3) Half-Life = 1.685 Hrs Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.385E+007 Log Koc: 7.142 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 = 4.349 (BCF = 2.234e+004) log Kow used: 6.56 (estimated) Volatilization from Water: Henry LC: 1.64E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.806E+006 hours (2.836E+005 days) Half-Life from Model Lake : 7.425E+007 hours (3.094E+006 days) Removal In Wastewater Treatment: Total removal: 93.51 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.74 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 0.0051 0.374 1000 Water 2.49 900 1000 Soil 32.6 1.8e+003 1000 Sediment 64.9 8.1e+003 0 Persistence Time: 3e+003 hr
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