4-Heptyl-4'-isothiocyanatobiphenyl
CCCCCCCc1ccc(cc1)c2ccc(cc2)N=C=S
InChI=1S/C20H23NS/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)21-16-22/h8-15H,2-7H2,1H3
KFKPPHNZSHJXOO-UHFFFAOYSA-N
CSID:16488289, http://www.chemspider.com/Chemical-Structure.16488289.html (accessed 02:45, Apr 18, 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) = 8.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.91 (Adapted Stein & Brown method) Melting Pt (deg C): 164.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-008 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 0.0005008 log Kow used: 8.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00020226 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.895E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.59 (KowWin est) Log Kaw used: -1.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.420 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7633 Biowin2 (Non-Linear Model) : 0.7379 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7388 (weeks-months) Biowin4 (Primary Survey Model) : 3.6018 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0490 Biowin6 (MITI Non-Linear Model): 0.0321 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3165 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): 0.000173 Pa (1.3E-006 mm Hg) Log Koa (Koawin est ): 10.420 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0173 Octanol/air (Koa) model: 0.00646 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.385 Mackay model : 0.581 Octanol/air (Koa) model: 0.341 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.9598 E-12 cm3/molecule-sec Half-Life = 0.670 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.042 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.483 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.913E+005 Log Koc: 5.282 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 = 2.635 (BCF = 431.2) log Kow used: 8.59 (estimated) Volatilization from Water: Henry LC: 0.000362 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.64 hours Half-Life from Model Lake : 198.1 hours (8.255 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.152 16.1 1000 Water 1.83 900 1000 Soil 30.9 1.8e+003 1000 Sediment 67.1 8.1e+003 0 Persistence Time: 3.3e+003 hr
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