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ChemSpider 2D Image | Butyl 4-(butyryloxy)benzoate | C15H20O4

Butyl 4-(butyryloxy)benzoate

  • Molecular FormulaC15H20O4
  • Average mass264.317 Da
  • Monoisotopic mass264.136169 Da
  • ChemSpider ID1371590

More details:

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

4-(Butyryloxy)benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1-oxobutoxy)-, butyl ester [ACD/Index Name]
Butyl 4-(butyryloxy)benzoate [ACD/IUPAC Name]
Butyl-4-(butyryloxy)benzoat [German] [ACD/IUPAC Name]
723759-26-0 [RN]
Butyl 4-butanoyloxybenzoate

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

AN-652/42191088 [DBID]
ZINC02065814 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 363.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.9±3.0 kJ/mol
    Flash Point: 175.6±21.6 °C
    Index of Refraction: 1.498
    Molar Refractivity: 72.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 514.95
    ACD/KOC (pH 5.5): 3038.69
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 514.95
    ACD/KOC (pH 7.4): 3038.69
    Polar Surface Area: 53 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 37.5±3.0 dyne/cm
    Molar Volume: 247.5±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000476  (Modified Grain method)
    Subcooled liquid VP: 0.000504 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):  9.548
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.728 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.734E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -4.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0785
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1938  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1934  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8940
   Biowin6 (MITI Non-Linear Model):   0.9209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4511
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0672 Pa (0.000504 mm Hg)
  Log Koa (Koawin est  ): 8.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-005 
       Octanol/air (Koa) model:  2.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00161 
       Mackay model           :  0.00356 
       Octanol/air (Koa) model:  0.00211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8896 E-12 cm3/molecule-sec
      Half-Life =     1.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  759.5
      Log Koc:  2.881 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.206E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.775  days   
  Kb Half-Life at pH 7:      97.755  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.288 (BCF = 194.1)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      555.1  hours   (23.13 days)
    Half-Life from Model Lake :       6192  hours   (258 days)

 Removal In Wastewater Treatment:
    Total removal:              24.96  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.61  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.19            37.2         1000       
   Water     23.1            360          1000       
   Soil      72.4            720          1000       
   Sediment  2.27            3.24e+003    0          
     Persistence Time: 499 hr

    Click to predict properties on the Chemicalize site


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