Try beta.chemspider
1,2-Diethoxy-4-(2-isothiocyanatoethyl)benzene
CCOc1ccc(cc1OCC)CCN=C=S
InChI=1S/C13H17NO2S/c1-3-15-12-6-5-11(7-8-14-10-17)9-13(12)16-4-2/h5-6,9H,3-4,7-8H2,1-2H3
YYFDXACOEJGYEP-UHFFFAOYSA-N
CSID:4191597, http://www.chemspider.com/Chemical-Structure.4191597.html (accessed 04:08, Jul 9, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.18 (Adapted Stein & Brown method) Melting Pt (deg C): 110.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-005 (Modified Grain method) Subcooled liquid VP: 0.000154 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): 6.964 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.99548 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.050E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -4.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9464 Biowin2 (Non-Linear Model) : 0.9892 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4526 (weeks-months) Biowin4 (Primary Survey Model) : 3.5708 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4729 Biowin6 (MITI Non-Linear Model): 0.3724 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7029 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): 0.0205 Pa (0.000154 mm Hg) Log Koa (Koawin est ): 8.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000146 Octanol/air (Koa) model: 3.95E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00525 Mackay model : 0.0116 Octanol/air (Koa) model: 0.00315 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.8655 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.109 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0084 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 453.8 Log Koc: 2.657 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 = 2.477 (BCF = 299.9) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 2.05E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 454.4 hours (18.93 days) Half-Life from Model Lake : 5090 hours (212.1 days) Removal In Wastewater Treatment: Total removal: 36.39 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.95 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.172 4.22 1000 Water 16.6 900 1000 Soil 78 1.8e+003 1000 Sediment 5.3 8.1e+003 0 Persistence Time: 1.11e+003 hr
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