4-Biphenylcarbonyl chloride C13H9ClO structure

C13H9ClO structure
Molecular Formula C13H9ClO
Average mass 216.663 Da
Density 1.2±0.1 g/cm3
Boiling Point 337.1±21.0 °C at 760 mmHg
Flash Point 158.4±15.2 °C
Molar Refractivity 61.1±0.3 cm3
Polarizability 24.2±0.5 10-24cm3
Surface Tension 43.2±3.0 dyne/cm
Molar Volume 181.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      26-36/37/39-45 Alfa Aesar A13956
      34 Alfa Aesar A13956
      8 Alfa Aesar A13956
      C Abblis Chemicals AB1007834
      Corrosive/Lachrymatory/Moisture Sensitive SynQuest 2616-5-Y0, 67263
      Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon SynQuest 2616-5-Y0
      Danger Alfa Aesar A13956
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A13956
      DANGER: CORROSIVE, Water reactive, burns skin and eyes. Alfa Aesar A13956
      GHS07; GHS09 Novochemy
      H314 Alfa Aesar A13956
      H332; H403 Novochemy
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A13956
      P309+P311; P211; P242 Novochemy
      R34,R41 SynQuest 2616-5-Y0, 67263
      R52/53 Novochemy
      S13,S22,S24/25,S26,S36/37/39,S45 SynQuest 2616-5-Y0, 67263
      Warning Novochemy
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 337.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 158.4±15.2 °C
Index of Refraction: 1.590
Molar Refractivity: 61.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 395.02
ACD/KOC (pH 5.5): 2513.40
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 395.02
ACD/KOC (pH 7.4): 2513.40
Polar Surface Area: 17 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 181.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 336.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): 95.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.84E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000281 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): 66.26
 log Kow used: 3.20 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 45.243 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 : 1.01E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.513E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.20 (KowWin est)
 Log Kaw used: -3.384 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.584
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7725
 Biowin2 (Non-Linear Model) : 0.8496
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7424 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5400 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1415
 Biowin6 (MITI Non-Linear Model): 0.0661
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1954
 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): 0.0375 Pa (0.000281 mm Hg)
 Log Koa (Koawin est ): 6.584
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.01E-005 
 Octanol/air (Koa) model: 9.42E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00288 
 Mackay model : 0.00636 
 Octanol/air (Koa) model: 7.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.4752 E-12 cm3/molecule-sec
 Half-Life = 1.652 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.822 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00462 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1948
 Log Koc: 3.290 

 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 = 1.764 (BCF = 58.13)
 log Kow used: 3.20 (estimated)

 Volatilization from Water:
 Henry LC: 1.01E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 86.83 hours (3.618 days)
 Half-Life from Model Lake : 1071 hours (44.61 days)

 Removal In Wastewater Treatment:
 Total removal: 8.30 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.63 percent
 Total to Air: 0.53 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.21 39.6 1000 
 Water 18.1 900 1000 
 Soil 80 1.8e+003 1000 
 Sediment 0.651 8.1e+003 0 
 Persistence Time: 1.04e+003 hr


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