ChemSpider 2D Image | 4-{[6-(Propionyloxy)hexyl]oxy}benzoic acid | C16H22O5

4-{[6-(Propionyloxy)hexyl]oxy}benzoic acid

  • Molecular FormulaC16H22O5
  • Average mass294.343 Da
  • Monoisotopic mass294.146729 Da
  • ChemSpider ID2985942

More details:






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

4-{[6-(Propionyloxy)hexyl]oxy}benzoesäure [German] [ACD/IUPAC Name]
4-{[6-(Propionyloxy)hexyl]oxy}benzoic acid [ACD/IUPAC Name]
Acide 4-{[6-(propionyloxy)hexyl]oxy}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[6-(1-oxopropoxy)hexyl]oxy]- [ACD/Index Name]
4-((6-(PROPIONYLOXY)HEXYL)OXY)BENZENECARBOXYLIC ACID
4-{[6-(propanoyloxy)hexyl]oxy}benzoic acid
4-{[6-(propionyloxy)hexyl]oxy}benzenecarboxylic acid
477860-04-1 [RN]
MFCD01814572 [MDL number]

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

MLS000331257 [DBID]
SMR000168685 [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: 443.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 158.0±16.7 °C
    Index of Refraction: 1.514
    Molar Refractivity: 78.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 45.63
    ACD/KOC (pH 5.5): 267.86
    ACD/LogD (pH 7.4): 1.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.84
    Polar Surface Area: 73 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 261.5±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) =  4.44
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  411.59  (Adapted Stein & Brown method)
        Melting Pt (deg C):  153.54  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.12E-007  (Modified Grain method)
        Subcooled liquid VP: 4.34E-006 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):  2.129
           log Kow used: 4.44 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.1088 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.36E-011  atm-m3/mole
       Group Method:   1.04E-010  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  3.857E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.44  (KowWin est)
      Log Kaw used:  -8.466  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.906
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0904
       Biowin2 (Non-Linear Model)     :   0.9995
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7187  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7369  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.1316
       Biowin6 (MITI Non-Linear Model):   0.9770
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.1722
     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):  0.000579 Pa (4.34E-006 mm Hg)
      Log Koa (Koawin est  ): 12.906
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00518 
           Octanol/air (Koa) model:  1.98 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.158 
           Mackay model           :  0.293 
           Octanol/air (Koa) model:  0.994 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  26.0451 E-12 cm3/molecule-sec
          Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.928 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  202.6
          Log Koc:  2.307 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  8.656E-002  L/mol-sec
      Kb Half-Life at pH 8:      92.679  days   
      Kb Half-Life at pH 7:       2.537  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 4.44 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.04E-010 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 9.659E+006  hours   (4.024E+005 days)
        Half-Life from Model Lake : 1.054E+008  hours   (4.39E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              52.84  percent
        Total biodegradation:        0.50  percent
        Total sludge adsorption:    52.34  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.00088         9.86         1000       
       Water     10.2            900          1000       
       Soil      83.2            1.8e+003     1000       
       Sediment  6.65            8.1e+003     0          
         Persistence Time: 1.97e+003 hr
    
    
    
    
                        

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