ChemSpider 2D Image | 4-(4-Methylphenyl)butanoyl chloride | C11H13ClO

4-(4-Methylphenyl)butanoyl chloride

  • Molecular FormulaC11H13ClO
  • Average mass196.673 Da
  • Monoisotopic mass196.065491 Da
  • ChemSpider ID16192469

More details:

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

4-(4-Methylphenyl)butanoyl chloride [ACD/IUPAC Name]
4-(4-Methylphenyl)butanoylchlorid [German] [ACD/IUPAC Name]
Benzenebutanoyl chloride, 4-methyl- [ACD/Index Name]
Chlorure de 4-(4-méthylphényl)butanoyle [French] [ACD/IUPAC Name]
160699-02-5 [RN]
MFCD09890891
NS-01964

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 282.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 126.8±14.6 °C
Index of Refraction: 1.520
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 243.06
ACD/KOC (pH 5.5): 1775.42
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 243.06
ACD/KOC (pH 7.4): 1775.42
Polar Surface Area: 17 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 180.0±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00469  (Modified Grain method)
    Subcooled liquid VP: 0.00838 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):  197.9
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.521 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 :   1.04E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.133E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -2.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7633
   Biowin2 (Non-Linear Model)     :   0.7974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4269  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2445
   Biowin6 (MITI Non-Linear Model):   0.1638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0128
 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):  1.12 Pa (0.00838 mm Hg)
  Log Koa (Koawin est  ): 5.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-006 
       Octanol/air (Koa) model:  3.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.7E-005 
       Mackay model           :  0.000215 
       Octanol/air (Koa) model:  2.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0437 E-12 cm3/molecule-sec
      Half-Life =     0.888 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  513.2
      Log Koc:  2.710 

 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 = 1.429 (BCF = 26.87)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.000104 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.326  hours
    Half-Life from Model Lake :      219.3  hours   (9.139 days)

 Removal In Wastewater Treatment:
    Total removal:               8.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.91  percent
    Total to Air:                4.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.4             21.3         1000       
   Water     17.6            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.245           8.1e+003     0          
     Persistence Time: 821 hr

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