ChemSpider 2D Image | 3,4-Bis(pentyloxy)benzoic acid | C17H26O4

3,4-Bis(pentyloxy)benzoic acid

  • Molecular FormulaC17H26O4
  • Average mass294.386 Da
  • Monoisotopic mass294.183105 Da
  • ChemSpider ID3348343

More details:

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

3,4-Bis(pentyloxy)benzoesäure [German] [ACD/IUPAC Name]
3,4-Bis(pentyloxy)benzoic acid [ACD/IUPAC Name]
Acide 3,4-bis(pentyloxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-bis(pentyloxy)- [ACD/Index Name]
3,4-dipentyloxybenzoic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 413.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 141.6±16.7 °C
Index of Refraction: 1.505
Molar Refractivity: 83.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 899.66
ACD/KOC (pH 5.5): 2113.79
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 21.32
ACD/KOC (pH 7.4): 50.10
Polar Surface Area: 56 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 282.0±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-007  (Modified Grain method)
    Subcooled liquid VP: 5E-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):  0.2944
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040248 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 :   3.66E-009  atm-m3/mole
   Group Method:   4.35E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.250E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -6.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2649
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1169  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1231  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0246
   Biowin6 (MITI Non-Linear Model):   0.9504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5847
 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):  0.000667 Pa (5E-006 mm Hg)
  Log Koa (Koawin est  ): 12.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0045 
       Octanol/air (Koa) model:  0.462 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.14 
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9231 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1004
      Log Koc:  3.002 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2311  hours   (96.3 days)
    Half-Life from Model Lake : 2.536E+004  hours   (1056 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.87  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       0.393           7.35         1000       
   Water     12.7            360          1000       
   Soil      50.5            720          1000       
   Sediment  36.5            3.24e+003    0          
     Persistence Time: 740 hr

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