ChemSpider 2D Image | Nitroflurbiprofen | C19H20FNO5

Nitroflurbiprofen

  • Molecular FormulaC19H20FNO5
  • Average mass361.364 Da
  • Monoisotopic mass361.132538 Da
  • ChemSpider ID106632

More details:

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

[1,1'-Biphenyl]-4-acetic acid, 2-fluoro-α-methyl-, 4-(nitrooxy)butyl ester [ACD/Index Name]
158836-71-6 [RN]
2-(2-Fluoro-4-biphénylyl)propanoate de 4-(nitrooxy)butyle [French] [ACD/IUPAC Name]
2-fluoro-α-methyl-(1,1'-biphenyl)-4-acetic acid 4-(nitro-oxy)butyl ester
4-(Nitrooxy)butyl 2-(2-fluoro-4-biphenylyl)propanoate [ACD/IUPAC Name]
4-(Nitrooxy)butyl-2-(2-fluor-4-biphenylyl)propanoat [German] [ACD/IUPAC Name]
Nitroflurbiprofen
(1,1'-Biphenyl)-4-acetic acid, 2-fluoro-α-methyl-, 4-(nitrooxy)butyl ester
[1,1'-Biphenyl]-4-aceticacid, 2-fluoro-a-methyl-,4-(nitrooxy)butyl ester
4-(nitrooxy)butyl 2-(2-fluorobiphenyl-4-yl)propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HCT-1026 [DBID]
NCX-1026 [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: 468.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.3±28.7 °C
Index of Refraction: 1.538
Molar Refractivity: 93.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4838.19
ACD/KOC (pH 5.5): 15103.88
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4838.19
ACD/KOC (pH 7.4): 15103.88
Polar Surface Area: 81 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 297.6±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.05233
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02492 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.698E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -6.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1225
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0810  (months      )
   Biowin4 (Primary Survey Model) :   3.5051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2522
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4057
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 12.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2909 E-12 cm3/molecule-sec
      Half-Life =     0.947 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.709E+005
      Log Koc:  5.233 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.633E-002  L/mol-sec
  Kb Half-Life at pH 8:     304.637  days   
  Kb Half-Life at pH 7:       8.340  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.812 (BCF = 6489)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+005  hours   (4375 days)
    Half-Life from Model Lake : 1.146E+006  hours   (4.773E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.0408          22.7         1000       
   Water     2.9             1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  46.7            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

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