ChemSpider 2D Image | 4'-Methyl-2-biphenylcarbonyl chloride | C14H11ClO

4'-Methyl-2-biphenylcarbonyl chloride

  • Molecular FormulaC14H11ClO
  • Average mass230.689 Da
  • Monoisotopic mass230.049850 Da
  • ChemSpider ID14664195

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[1,1'-Biphenyl]-2-carbonyl chloride, 4'-methyl- [ACD/Index Name]
114772-35-9 [RN]
4'-Methyl-2-biphenylcarbonyl chloride [ACD/IUPAC Name]
4'-Methyl-2-biphenylcarbonylchlorid [German] [ACD/IUPAC Name]
Chlorure de 4'-méthyl-2-biphénylcarbonyle [French] [ACD/IUPAC Name]
2-(4-methylphenyl)benzoyl chloride
4'-Methyl[1,1'-biphenyl]-2-carbonyl chloride
4'-METHYL-[1,1'-BIPHENYL]-2-CARBONYL CHLORIDE
4-methylbiphenyl-2-carbonyl chloride
4'-Methylbiphenyl-2-carbonyl chloride
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 359.3±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 171.2±15.2 °C
    Index of Refraction: 1.582
    Molar Refractivity: 65.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 610.15
    ACD/KOC (pH 5.5): 3430.97
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 610.15
    ACD/KOC (pH 7.4): 3430.97
    Polar Surface Area: 17 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 197.4±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000147 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):  19.01
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.369 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 :   1.12E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.008E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -3.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6924
   Biowin2 (Non-Linear Model)     :   0.5769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1330
   Biowin6 (MITI Non-Linear Model):   0.0539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2991
 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):  0.0196 Pa (0.000147 mm Hg)
  Log Koa (Koawin est  ): 7.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  3.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.000241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3763 E-12 cm3/molecule-sec
      Half-Life =     1.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.401 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3220
      Log Koc:  3.508 

 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 = 2.186 (BCF = 153.4)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      80.95  hours   (3.373 days)
    Half-Life from Model Lake :       1010  hours   (42.1 days)

 Removal In Wastewater Treatment:
    Total removal:              20.52  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.78  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            34.8         1000       
   Water     16.8            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  2.2             8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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