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ChemSpider 2D Image | 4-(Nonanoyloxy)benzoic acid | C16H22O4

4-(Nonanoyloxy)benzoic acid

  • Molecular FormulaC16H22O4
  • Average mass278.344 Da
  • Monoisotopic mass278.151794 Da
  • ChemSpider ID2801273

More details:

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

4-(Nonanoyloxy)benzoesäure [German] [ACD/IUPAC Name]
4-(Nonanoyloxy)benzoic acid [ACD/IUPAC Name]
Acide 4-(nonanoyloxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1-oxononyl)oxy]- [ACD/Index Name]
35179-36-3 [RN]
4-(NONANOYLOXY)BENZOIC ACID|4-(NONANOYLOXY)BENZOIC ACID
4-nonanoyloxybenzoic acid
MFCD00804652
Nonanoyloxy-p-benzenecarboxylic acid

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 412.4±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 145.6±17.5 °C
    Index of Refraction: 1.515
    Molar Refractivity: 77.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 354.19
    ACD/KOC (pH 5.5): 893.19
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 11.78
    ACD/KOC (pH 7.4): 29.70
    Polar Surface Area: 64 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 255.1±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-007  (Modified Grain method)
    Subcooled liquid VP: 8.53E-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):  1.052
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66465 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.612E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -6.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0745
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1105  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9519  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9839
   Biowin6 (MITI Non-Linear Model):   0.9472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6764
 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):  0.00114 Pa (8.53E-006 mm Hg)
  Log Koa (Koawin est  ): 11.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00264 
       Octanol/air (Koa) model:  0.0515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.087 
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  0.805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0021 E-12 cm3/molecule-sec
      Half-Life =     1.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  482.9
      Log Koc:  2.684 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.092E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.345  days   
  Kb Half-Life at pH 7:      73.448  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+005  hours   (4293 days)
    Half-Life from Model Lake : 1.124E+006  hours   (4.684E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.144           25.7         1000       
   Water     13.7            360          1000       
   Soil      73.2            720          1000       
   Sediment  12.9            3.24e+003    0          
     Persistence Time: 841 hr

    Click to predict properties on the Chemicalize site


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