ChemSpider 2D Image | Ethyl N-[(2',4'-difluoro-4-hydroxy-5-iodo-3-biphenylyl)carbonyl]glycinate | C17H14F2INO4

Ethyl N-[(2',4'-difluoro-4-hydroxy-5-iodo-3-biphenylyl)carbonyl]glycinate

  • Molecular FormulaC17H14F2INO4
  • Average mass461.199 Da
  • Monoisotopic mass460.993561 Da
  • ChemSpider ID9434756

More details:

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

Ethyl N-[(2',4'-difluoro-4-hydroxy-5-iodo-3-biphenylyl)carbonyl]glycinate [ACD/IUPAC Name]
Ethyl-N-[(2',4'-difluor-4-hydroxy-5-iod-3-biphenylyl)carbonyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-[(2',4'-difluoro-4-hydroxy-5-iodo[1,1'-biphenyl]-3-yl)carbonyl]-, ethyl ester [ACD/Index Name]
N-[(2',4'-Difluoro-4-hydroxy-5-iodo-3-biphénylyl)carbonyl]glycinate d'éthyle [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 450.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 226.0±28.7 °C
Index of Refraction: 1.601
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1633.34
ACD/KOC (pH 5.5): 6471.79
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 57.76
ACD/KOC (pH 7.4): 228.85
Polar Surface Area: 76 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 277.0±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-012  (Modified Grain method)
    Subcooled liquid VP: 2.22E-010 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):  0.3373
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.303E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -10.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3505
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4635  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3343
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0160
 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):  2.96E-008 Pa (2.22E-010 mm Hg)
  Log Koa (Koawin est  ): 15.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  101 
       Octanol/air (Koa) model:  447 
   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 =  10.7548 E-12 cm3/molecule-sec
      Half-Life =     0.995 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.904E+004
      Log Koc:  4.280 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.094E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.307  days   
  Kb Half-Life at pH 7:       1.049  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.646 (BCF = 442.2)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.292E+009  hours   (5.384E+007 days)
    Half-Life from Model Lake :  1.41E+010  hours   (5.874E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.00793         23.9         1000       
   Water     3.21            4.32e+003    1000       
   Soil      85.4            8.64e+003    1000       
   Sediment  11.4            3.89e+004    0          
     Persistence Time: 8.84e+003 hr

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