2-Bromo-3-isothiocyanato-1-propene
Br/C(=C)C/N=C=S CopyCopied
InChI=1S/C4H4BrNS/c1-4(5)2-6-3-7/h1-2H2 CopyCopied
OVLGERKAQNKJRX-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
101670-63-7 [RN]
2-Bromoallyl isothiocyanate
3-04-00-00459 (Beilstein Handbook Reference) [Beilstein]
Isothiocyanic acid, 2-bromoallyl ester
BRN 1748581 [DBID]
NSC172287 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 199.07 (Adapted Stein & Brown method) Melting Pt (deg C): 1.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.378 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 382 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1175.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.13E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.318E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -1.478 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6166 Biowin2 (Non-Linear Model) : 0.0187 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8347 (weeks ) Biowin4 (Primary Survey Model) : 3.6262 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3410 Biowin6 (MITI Non-Linear Model): 0.0639 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0741 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): 46.1 Pa (0.346 mm Hg) Log Koa (Koawin est ): 4.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.5E-008 Octanol/air (Koa) model: 2.56E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.35E-006 Mackay model : 5.2E-006 Octanol/air (Koa) model: 2.05E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.2980 E-12 cm3/molecule-sec Half-Life = 0.748 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.977 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.159250 E-17 cm3/molecule-sec Half-Life = 7.196 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 3.78E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.28 Log Koc: 1.262 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 = 1.255 (BCF = 17.99) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 0.000813 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.323 hours Half-Life from Model Lake : 137.2 hours (5.718 days) Removal In Wastewater Treatment: Total removal: 27.85 percent Total biodegradation: 0.08 percent Total sludge adsorption: 2.58 percent Total to Air: 25.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.64 16.3 1000 Water 27.9 360 1000 Soil 67.3 720 1000 Sediment 0.207 3.24e+003 0 Persistence Time: 256 hr
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