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1-(Benzyloxy)-4-isocyanatobenzene
c1ccc(cc1)COc2ccc(cc2)N=C=O
InChI=1S/C14H11NO2/c16-11-15-13-6-8-14(9-7-13)17-10-12-4-2-1-3-5-12/h1-9H,10H2
HFIHSWMJFCMLJE-UHFFFAOYSA-N
CSID:224740, http://www.chemspider.com/Chemical-Structure.224740.html (accessed 09:10, Jun 5, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.77 (Adapted Stein & Brown method) Melting Pt (deg C): 80.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000191 (Modified Grain method) Subcooled liquid VP: 0.000643 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): 5.846 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1706 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Isocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.683E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -4.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.723 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9003 Biowin2 (Non-Linear Model) : 0.9793 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6653 (weeks-months) Biowin4 (Primary Survey Model) : 3.6048 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2555 Biowin6 (MITI Non-Linear Model): 0.1548 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3661 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): 0.0857 Pa (0.000643 mm Hg) Log Koa (Koawin est ): 8.723 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.5E-005 Octanol/air (Koa) model: 0.00013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00126 Mackay model : 0.00279 Octanol/air (Koa) model: 0.0103 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.1320 E-12 cm3/molecule-sec Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.760 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.734E+004 Log Koc: 4.437 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 = 2.674 (BCF = 472) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 1.11E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 793.2 hours (33.05 days) Half-Life from Model Lake : 8779 hours (365.8 days) Removal In Wastewater Treatment: Total removal: 49.62 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.273 7.52 1000 Water 15.6 900 1000 Soil 75.2 1.8e+003 1000 Sediment 8.9 8.1e+003 0 Persistence Time: 1.17e+003 hr
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