ChemSpider 2D Image | 4-Fluoro-3-propylbenzoic acid | C10H11FO2

4-Fluoro-3-propylbenzoic acid

  • Molecular FormulaC10H11FO2
  • Average mass182.191 Da
  • Monoisotopic mass182.074310 Da
  • ChemSpider ID9919962

More details:

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

445018-80-4 [RN]
4-Fluor-3-propylbenzoesäure [German] [ACD/IUPAC Name]
4-Fluoro-3-propylbenzoic acid [ACD/IUPAC Name]
Acide 4-fluoro-3-propylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-fluoro-3-propyl- [ACD/Index Name]
[445018-80-4] [RN]
4-Fluoro-3-Propylbenzoic Acid (en)
4-FLUORO-3-PROPYLBENZOIC ACID|4-FLUORO-3-PROPYLBENZOIC ACID
4-Fluoro-3-propylbenzoicacid
AGN-PC-00FAR0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 292.5±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 56.2±3.0 kJ/mol
    Flash Point: 130.7±24.0 °C
    Index of Refraction: 1.521
    Molar Refractivity: 47.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 14.44
    ACD/KOC (pH 5.5): 99.61
    ACD/LogD (pH 7.4): 0.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.75
    Polar Surface Area: 37 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 40.8±3.0 dyne/cm
    Molar Volume: 155.5±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000793  (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):  44.88
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.602 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 :   2.46E-007  atm-m3/mole
   Group Method:   3.01E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.236E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -4.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0823
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5832
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6400
 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  ): 8.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-006 
       Octanol/air (Koa) model:  9.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000312 
       Mackay model           :  0.000692 
       Octanol/air (Koa) model:  0.00772 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0867 E-12 cm3/molecule-sec
      Half-Life =     2.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.407 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    :  138.3
      Log Koc:  2.141 

 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: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2627  hours   (109.5 days)
    Half-Life from Model Lake : 2.877E+004  hours   (1199 days)

 Removal In Wastewater Treatment:
    Total removal:              15.53  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.85            62.8         1000       
   Water     15.3            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  1.4             8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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