Try beta.chemspider
1,2-Diisocyanatobenzene
O=C=N\c1ccccc1/N=C=O
InChI=1S/C8H4N2O2/c11-5-9-7-3-1-2-4-8(7)10-6-12/h1-4H
MTZUIIAIAKMWLI-UHFFFAOYSA-N
CSID:9484634, http://www.chemspider.com/Chemical-Structure.9484634.html (accessed 11:31, May 4, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 207.96 (Adapted Stein & Brown method) Melting Pt (deg C): 1.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.242 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 128.2 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1072.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Isocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.977E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -3.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.578 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6713 Biowin2 (Non-Linear Model) : 0.6759 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8453 (weeks ) Biowin4 (Primary Survey Model) : 3.6167 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2686 Biowin6 (MITI Non-Linear Model): 0.1657 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4544 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): 29.7 Pa (0.223 mm Hg) Log Koa (Koawin est ): 6.578 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E-007 Octanol/air (Koa) model: 9.29E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.64E-006 Mackay model : 8.07E-006 Octanol/air (Koa) model: 7.43E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.3465 E-12 cm3/molecule-sec Half-Life = 7.944 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 95.324 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.86E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5627 Log Koc: 3.750 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 = 1.759 (BCF = 57.36) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 1E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 75.38 hours (3.141 days) Half-Life from Model Lake : 928.4 hours (38.68 days) Removal In Wastewater Treatment: Total removal: 8.17 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.51 percent Total to Air: 0.52 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.94 191 1000 Water 23.8 360 1000 Soil 70.7 720 1000 Sediment 0.57 3.24e+003 0 Persistence Time: 488 hr
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