Try beta.chemspider
1,1'-(Isothiocyanatomethylene)dibenzene
c1ccc(cc1)C(c2ccccc2)N=C=S
InChI=1S/C14H11NS/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
WDOSFTZMBFYTED-UHFFFAOYSA-N
CSID:454221, http://www.chemspider.com/Chemical-Structure.454221.html (accessed 00:56, Jul 6, 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) = 4.64 Log Kow (Exper. database match) = 5.09 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.13 (Adapted Stein & Brown method) Melting Pt (deg C): 96.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-005 (Modified Grain method) Subcooled liquid VP: 0.000203 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): 1.451 log Kow used: 5.09 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.356E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (exp database) Log Kaw used: -3.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.171 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8965 Biowin2 (Non-Linear Model) : 0.9679 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7453 (weeks-months) Biowin4 (Primary Survey Model) : 3.5324 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1143 Biowin6 (MITI Non-Linear Model): 0.0748 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3512 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): 0.0271 Pa (0.000203 mm Hg) Log Koa (Koawin est ): 8.171 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000111 Octanol/air (Koa) model: 3.64E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00399 Mackay model : 0.00879 Octanol/air (Koa) model: 0.0029 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.1919 E-12 cm3/molecule-sec Half-Life = 0.956 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.468 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00639 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5393 Log Koc: 3.732 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 = 3.219 (BCF = 1657) log Kow used: 5.09 (expkow database) Volatilization from Water: Henry LC: 2.03E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 44.82 hours (1.868 days) Half-Life from Model Lake : 614.8 hours (25.62 days) Removal In Wastewater Treatment: Total removal: 80.42 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.56 percent Total to Air: 0.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.607 22.9 1000 Water 10.4 900 1000 Soil 60.1 1.8e+003 1000 Sediment 28.9 8.1e+003 0 Persistence Time: 1.45e+003 hr
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