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ChemSpider 2D Image | 2-(3',5'-Dichloro-2-fluoro-4-biphenylyl)propanoic acid | C15H11Cl2FO2

2-(3',5'-Dichloro-2-fluoro-4-biphenylyl)propanoic acid

  • Molecular FormulaC15H11Cl2FO2
  • Average mass313.151 Da
  • Monoisotopic mass312.012024 Da
  • ChemSpider ID9740639

More details:

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

[1,1'-Biphenyl]-4-acetic acid, 3',5'-dichloro-2-fluoro-α-methyl- [ACD/Index Name]
2-(3',5'-Dichlor-2-fluor-4-biphenylyl)propansäure [German] [ACD/IUPAC Name]
2-(3',5'-Dichloro-2-fluoro-4-biphenylyl)propanoic acid [ACD/IUPAC Name]
2-(3',5'-dichloro-2-fluorobiphenyl-4-yl)propanoic acid
Acide 2-(3',5'-dichloro-2-fluoro-4-biphénylyl)propanoïque [French] [ACD/IUPAC Name]
2-(3',5'-Dichloro-2-fluoro-biphenyl-4-yl)-propionic acid
CHEMBL195970

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

Density: 1.4±0.1 g/cm3
Boiling Point: 430.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 214.4±28.7 °C
Index of Refraction: 1.586
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 172.35
ACD/KOC (pH 5.5): 524.99
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 3.17
ACD/KOC (pH 7.4): 9.65
Polar Surface Area: 37 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 227.5±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-007  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  1.127
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97344 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 :   2.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.168E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -6.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4490
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9767  (months      )
   Biowin4 (Primary Survey Model) :   3.3957  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0313
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5152
 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):  0.000401 Pa (3.01E-006 mm Hg)
  Log Koa (Koawin est  ): 12.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00748 
       Octanol/air (Koa) model:  0.262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.213 
       Mackay model           :  0.374 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8197 E-12 cm3/molecule-sec
      Half-Life =     1.838 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7239
      Log Koc:  3.860 

 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: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.585E+005  hours   (1.494E+004 days)
    Half-Life from Model Lake : 3.911E+006  hours   (1.63E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.0139          44.1         1000       
   Water     5.82            1.44e+003    1000       
   Soil      72.1            2.88e+003    1000       
   Sediment  22              1.3e+004     0          
     Persistence Time: 3.58e+003 hr

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