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1-Biphenylenecarbonyl chloride
c1ccc2=c3c(=c2c1)cccc3C(=O)Cl
InChI=1S/C13H7ClO/c14-13(15)11-7-3-6-10-8-4-1-2-5-9(8)12(10)11/h1-7H
NLSBARINANPMGB-UHFFFAOYSA-N
CSID:2074355, http://www.chemspider.com/Chemical-Structure.2074355.html (accessed 16:37, Apr 23, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.90 (Adapted Stein & Brown method) Melting Pt (deg C): 95.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000156 (Modified Grain method) Subcooled liquid VP: 0.00075 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): 102.2 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.2104 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.311E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -3.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6454 Biowin2 (Non-Linear Model) : 0.4902 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7248 (weeks-months) Biowin4 (Primary Survey Model) : 3.5380 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1250 Biowin6 (MITI Non-Linear Model): 0.0429 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2338 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): 0.1 Pa (0.00075 mm Hg) Log Koa (Koawin est ): 6.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3E-005 Octanol/air (Koa) model: 2.3E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00108 Mackay model : 0.00239 Octanol/air (Koa) model: 0.000184 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.5418 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.121 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 116.815002 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.127 Min Fraction sorbed to airborne particulates (phi): 0.00174 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1988 Log Koc: 3.298 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 = 1.604 (BCF = 40.21) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 2.55E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 337.9 hours (14.08 days) Half-Life from Model Lake : 3809 hours (158.7 days) Removal In Wastewater Treatment: Total removal: 5.74 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.48 percent Total to Air: 0.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0105 0.213 1000 Water 19.6 900 1000 Soil 79.9 1.8e+003 1000 Sediment 0.437 8.1e+003 0 Persistence Time: 1e+003 hr
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