ChemSpider 2D Image | 2-(2-Fluoro-3'-hydroxy-4'-methoxy-4-biphenylyl)propanoic acid | C16H15FO4

2-(2-Fluoro-3'-hydroxy-4'-methoxy-4-biphenylyl)propanoic acid

  • Molecular FormulaC16H15FO4
  • Average mass290.286 Da
  • Monoisotopic mass290.095428 Da
  • ChemSpider ID113757

More details:

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

[1,1'-Biphenyl]-4-acetic acid, 2-fluoro-3'-hydroxy-4'-methoxy-α-methyl- [ACD/Index Name]
2-(2-Fluor-3'-hydroxy-4'-methoxy-4-biphenylyl)propansäure [German] [ACD/IUPAC Name]
2-(2-Fluoro-3'-hydroxy-4'-methoxy-4-biphenylyl)propanoic acid [ACD/IUPAC Name]
Acide 2-(2-fluoro-3'-hydroxy-4'-méthoxy-4-biphénylyl)propanoïque [French] [ACD/IUPAC Name]
(1,1'-Biphenyl)-4-acetic acid, 2-fluro-3'-hydroxy-4'-methoxy-α-methyl-
2-(2-FLUORO-3'-HYDROXY-4'-METHOXYBIPHENYL-4-YL)PROPANOIC ACID
3',4'-Hmf
3'-Hydroxy-4'-methoxyflurbiprofen
66067-42-3 [RN]
68003-43-0 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 460.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 232.4±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 3.73
ACD/KOC (pH 5.5): 36.65
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 226.1±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.59E-007 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):  70.15
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  292.07 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.889E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -11.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1744
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8762  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3469
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4685
 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):  2.12E-005 Pa (1.59E-007 mm Hg)
  Log Koa (Koawin est  ): 15.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1510 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3248
      Log Koc:  3.512 

 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: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.079E+010  hours   (1.283E+009 days)
    Half-Life from Model Lake : 3.359E+011  hours   (1.399E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       1.94e-006       5.82         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.403           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement