ChemSpider 2D Image | N-[(1,3-Dihydroxy-2-propanyl)oxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide | C16H14F3IN2O4

N-[(1,3-Dihydroxy-2-propanyl)oxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide

  • Molecular FormulaC16H14F3IN2O4
  • Average mass482.193 Da
  • Monoisotopic mass481.995026 Da
  • ChemSpider ID8359937

More details:






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

Benzamide, 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-[2-hydroxy-1-(hydroxymethyl)ethoxy]- [ACD/Index Name]
N-[(1,3-Dihydroxy-2-propanyl)oxy]-3,4-difluor-2-[(2-fluor-4-iodphenyl)amino]benzamid [German] [ACD/IUPAC Name]
N-[(1,3-Dihydroxy-2-propanyl)oxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide [ACD/IUPAC Name]
N-[(1,3-Dihydroxy-2-propanyl)oxy]-3,4-difluoro-2-[(2-fluoro-4-iodophényl)amino]benzamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.645
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 371.46
ACD/KOC (pH 5.5): 2405.17
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 371.46
ACD/KOC (pH 7.4): 2405.16
Polar Surface Area: 91 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 265.3±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-015  (Modified Grain method)
    Subcooled liquid VP: 3.98E-013 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):  0.6388
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1027.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.659E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -17.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.5869
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0528  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2159  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8005
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2328
 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):  5.31E-011 Pa (3.98E-013 mm Hg)
  Log Koa (Koawin est  ): 20.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E+004 
       Octanol/air (Koa) model:  1.25E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1762 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.472 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.5
      Log Koc:  2.183 

 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 = 1.502 (BCF = 31.79)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.357E+015  hours   (2.232E+014 days)
    Half-Life from Model Lake : 5.844E+016  hours   (2.435E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       1.53e-006       2.94         1000       
   Water     4.43            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.841           3.89e+004    0          
     Persistence Time: 7.83e+003 hr




                    

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