ChemSpider 2D Image | 4-(4-Fluorophenyl)butanoic acid | C10H11FO2

4-(4-Fluorophenyl)butanoic acid

  • Molecular FormulaC10H11FO2
  • Average mass182.191 Da
  • Monoisotopic mass182.074310 Da
  • ChemSpider ID61799

More details:

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

4-(4-Fluorophenyl)butanoic acid [ACD/IUPAC Name]
4-(4-Fluorphenyl)butansäure [German] [ACD/IUPAC Name]
589-06-0 [RN]
Acide 4-(4-fluorophényl)butanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-fluoro- [ACD/Index Name]
[589-06-0] [RN]
149437-76-3 [RN]
19883-57-9 [RN]
209-631-8 [EINECS]
36475-47-5 [RN]
More...

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

MFCD03788503 [DBID]
BAS 13704771 [DBID]
CCRIS 4693 [DBID]
NSC409583 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H26035
      36/37/38 Alfa Aesar H26035
      H315-H319-H335 Alfa Aesar H26035
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H26035
      Warning Alfa Aesar H26035
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H26035

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

Density: 1.2±0.1 g/cm3
Boiling Point: 296.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 133.1±20.4 °C
Index of Refraction: 1.517
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 6.30
ACD/KOC (pH 5.5): 75.90
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.21
Polar Surface Area: 37 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 154.1±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000743  (Modified Grain method)
    Subcooled liquid VP: 0.0026 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):  382.5
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  629.47 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 :   9.09E-008  atm-m3/mole
   Group Method:   3.46E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.657E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -5.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0218
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6794  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9154  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4447
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5713
 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):  0.347 Pa (0.0026 mm Hg)
  Log Koa (Koawin est  ): 8.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-006 
       Octanol/air (Koa) model:  6.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000312 
       Mackay model           :  0.000692 
       Octanol/air (Koa) model:  0.00502 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9191 E-12 cm3/molecule-sec
      Half-Life =     1.546 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.3
      Log Koc:  2.159 

 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: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.284E+004  hours   (951.8 days)
    Half-Life from Model Lake : 2.493E+005  hours   (1.039E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.53  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.21            37.1         1000       
   Water     14.2            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.309           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

Click to predict properties on the Chemicalize site


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