ChemSpider 2D Image | 3-Phenylbutanoyl chloride | C10H11ClO

3-Phenylbutanoyl chloride

  • Molecular FormulaC10H11ClO
  • Average mass182.647 Da
  • Monoisotopic mass182.049850 Da
  • ChemSpider ID2041114

More details:

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

3-Phenylbutanoyl chloride [ACD/IUPAC Name]
3-Phenylbutanoylchlorid [German] [ACD/IUPAC Name]
Benzenepropanoyl chloride, β-methyl- [ACD/Index Name]
Chlorure de 3-phénylbutanoyle [French] [ACD/IUPAC Name]
3-Phenylbutyryl chloride
3-Phenyl-butyryl chloride
51552-98-8 [RN]
68679-84-5 [RN]
Benzenepropanoyl chloride, ?-methyl-
BENZENEPROPANOYL CHLORIDE, B-METHYL-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 248.5±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.6±3.0 kJ/mol
    Flash Point: 107.2±14.6 °C
    Index of Refraction: 1.519
    Molar Refractivity: 49.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 114.61
    ACD/KOC (pH 5.5): 1036.57
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 114.61
    ACD/KOC (pH 7.4): 1036.57
    Polar Surface Area: 17 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 164.5±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0355  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  788.1
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  472.31 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 :   9.46E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -2.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8434
   Biowin2 (Non-Linear Model)     :   0.9422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7427  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2499
   Biowin6 (MITI Non-Linear Model):   0.1923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4422
 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):  4.57 Pa (0.0343 mm Hg)
  Log Koa (Koawin est  ): 4.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E-007 
       Octanol/air (Koa) model:  8.77E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.37E-005 
       Mackay model           :  5.25E-005 
       Octanol/air (Koa) model:  7.02E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4362 E-12 cm3/molecule-sec
      Half-Life =     0.860 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.81E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  284.1
      Log Koc:  2.453 

 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 = 0.951 (BCF = 8.937)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.743  hours
    Half-Life from Model Lake :      219.6  hours   (9.151 days)

 Removal In Wastewater Treatment:
    Total removal:               6.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                4.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.13            20.6         1000       
   Water     27.3            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 594 hr

    Click to predict properties on the Chemicalize site


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