ChemSpider 2D Image | 4-Butoxy-3-fluorobenzoic acid | C11H13FO3

4-Butoxy-3-fluorobenzoic acid

  • Molecular FormulaC11H13FO3
  • Average mass212.217 Da
  • Monoisotopic mass212.084869 Da
  • ChemSpider ID1363900

More details:

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

326-76-1 [RN]
4-Butoxy-3-fluorbenzoesäure [German] [ACD/IUPAC Name]
4-Butoxy-3-fluorobenzoic acid [ACD/IUPAC Name]
Acide 4-butoxy-3-fluorobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-butoxy-3-fluoro- [ACD/Index Name]
4-butoxy-3-fluoro-benzoic acid
4-BUTOXY-3-FLUOROBENZOIC ACID|4-BUTOXY-3-FLUOROBENZOIC ACID
4-n-Butoxy-3-fluorobenzoic acid
AC1LW09O
AGN-PC-0K8J6M
More...

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

AA-516/12432370 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 325.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±3.0 kJ/mol
    Flash Point: 150.8±22.3 °C
    Index of Refraction: 1.510
    Molar Refractivity: 53.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 4.24
    ACD/KOC (pH 5.5): 39.93
    ACD/LogD (pH 7.4): 0.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.18
    Polar Surface Area: 47 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 179.7±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000104  (Modified Grain method)
    Subcooled liquid VP: 0.000562 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):  30.11
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.933 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 :   1.75E-008  atm-m3/mole
   Group Method:   2.81E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.645E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -6.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2537
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6513  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9090  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8437
   Biowin6 (MITI Non-Linear Model):   0.1041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6741
 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):  0.0749 Pa (0.000562 mm Hg)
  Log Koa (Koawin est  ): 9.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E-005 
       Octanol/air (Koa) model:  0.00146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00144 
       Mackay model           :  0.00319 
       Octanol/air (Koa) model:  0.105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5523 E-12 cm3/molecule-sec
      Half-Life =     0.688 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107
      Log Koc:  2.029 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3037  hours   (126.5 days)
    Half-Life from Model Lake : 3.325E+004  hours   (1385 days)

 Removal In Wastewater Treatment:
    Total removal:              16.36  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.456           16.5         1000       
   Water     16.4            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  1.61            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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