ChemSpider 2D Image | (3,5-Difluorophenyl)acetic acid | C8H6F2O2

(3,5-Difluorophenyl)acetic acid

  • Molecular FormulaC8H6F2O2
  • Average mass172.129 Da
  • Monoisotopic mass172.033585 Da
  • ChemSpider ID128280

More details:






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

(3,5-Difluorophenyl)acetic acid [ACD/IUPAC Name]
(3,5-Difluorphenyl)essigsäure [German] [ACD/IUPAC Name]
105184-38-1 [RN]
3,5-Difluorobenzeneacetic acid
Acide (3,5-difluorophényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3,5-difluoro- [ACD/Index Name]
QV1R CF EF [WLN]
[105184-38-1] [RN]
1985-37-1 [RN]
More...

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

MFCD00010316 [DBID]
290440_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 245.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 102.0±23.2 °C
Index of Refraction: 1.508
Molar Refractivity: 37.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.60
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 125.3±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00832  (Modified Grain method)
    Subcooled liquid VP: 0.0169 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):  4089
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6125 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 :   6.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.608E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -5.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8270
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9434  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3849
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6148
 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):  2.25 Pa (0.0169 mm Hg)
  Log Koa (Koawin est  ): 7.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-006 
       Octanol/air (Koa) model:  6.75E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.81E-005 
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  0.000539 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2951 E-12 cm3/molecule-sec
      Half-Life =     1.699 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.68
      Log Koc:  1.837 

 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: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.276E+004  hours   (531.7 days)
    Half-Life from Model Lake : 1.393E+005  hours   (5805 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.458           40.8         1000       
   Water     28.5            900          1000       
   Soil      70.9            1.8e+003     1000       
   Sediment  0.092           8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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