ChemSpider 2D Image | p-Decyloxybenzoic Acid | C17H26O3

p-Decyloxybenzoic Acid

  • Molecular FormulaC17H26O3
  • Average mass278.387 Da
  • Monoisotopic mass278.188202 Da
  • ChemSpider ID122145

More details:

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

4-(Decyloxy)benzoesäure [German] [ACD/IUPAC Name]
4-(Decyloxy)benzoic acid [ACD/IUPAC Name]
4-n-decyloxybenzoic acid
5519-23-3 [RN]
Acide 4-(décyloxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(decyloxy)- [ACD/Index Name]
MFCD00020360 [MDL number]
p-Decyloxybenzoic Acid
"BENZOIC ACID, 4-(DECYLOXY)-"
"BENZOIC ACID, 4-(DECYLOXY)-"|4-(DECYLOXY)BENZOIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

363812_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 403.6±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 138.7±14.7 °C
Index of Refraction: 1.506
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 4696.88
ACD/KOC (pH 5.5): 7400.65
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 102.13
ACD/KOC (pH 7.4): 160.93
Polar Surface Area: 47 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 274.5±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) =  6.38
    Log Kow (Exper. database match) =  6.29
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-006  (Modified Grain method)
    MP  (exp database):  94-133 deg C
    Subcooled liquid VP: 9.82E-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):  0.06955
       log Kow used: 6.29 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-008  atm-m3/mole
   Group Method:   7.92E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (exp database)
  Log Kaw used:  -5.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0322
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9120  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8000  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9341
   Biowin6 (MITI Non-Linear Model):   0.9323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7346
 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):  0.00131 Pa (9.82E-006 mm Hg)
  Log Koa (Koawin est  ): 11.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00229 
       Octanol/air (Koa) model:  0.143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0764 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3054 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2548
      Log Koc:  3.406 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.29 (expkow database)

 Volatilization from Water:
    Henry LC:  7.92E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1235  hours   (51.46 days)
    Half-Life from Model Lake : 1.361E+004  hours   (567.3 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.331           8.76         1000       
   Water     5.87            360          1000       
   Soil      33.5            720          1000       
   Sediment  60.3            3.24e+003    0          
     Persistence Time: 1.08e+003 hr

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