ChemSpider 2D Image | eprotirome | C18H17Br2NO5

eprotirome

  • Molecular FormulaC18H17Br2NO5
  • Average mass487.139 Da
  • Monoisotopic mass484.947327 Da
  • ChemSpider ID8475344

More details:



Featured data source



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

3-((3,5-dibromo-4-(4-hydroxy-3-(1-methylethyl)phenoxy)phenyl)amino)-3-oxopropanoic acid
3-{[3,5-Dibrom-4-(4-hydroxy-3-isopropylphenoxy)phenyl]amino}-3-oxopropansäure [German] [ACD/IUPAC Name]
3-{[3,5-Dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenyl]amino}-3-oxopropanoic acid [ACD/IUPAC Name]
355129-15-6 [RN]
9049
Acide 3-{[3,5-dibromo-4-(4-hydroxy-3-isopropylphénoxy)phényl]amino}-3-oxopropanoïque [French] [ACD/IUPAC Name]
eprotirome [INN]
éprotirome [French] [INN]
eprotiromo [Spanish] [INN]
eprotiromum [Latin] [INN]
More...

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

958AQ7B6R1 [DBID]
UNII:958AQ7B6R1 [DBID]
UNII-958AQ7B6R1 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 596.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 314.4±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 2.57
ACD/KOC (pH 5.5): 10.33
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.53
Polar Surface Area: 96 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 285.1±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-015  (Modified Grain method)
    Subcooled liquid VP: 3.3E-012 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):  0.6643
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.796E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -17.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8802
   Biowin2 (Non-Linear Model)     :   0.4511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0844  (months      )
   Biowin4 (Primary Survey Model) :   3.4772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2453
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0220
 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):  4.4E-010 Pa (3.3E-012 mm Hg)
  Log Koa (Koawin est  ): 22.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E+003 
       Octanol/air (Koa) model:  3.99E+009 
   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 =  34.4179 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.729 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    :  1290
      Log Koc:  3.111 

 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: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.013E+016  hours   (1.672E+015 days)
    Half-Life from Model Lake : 4.378E+017  hours   (1.824E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       7.12e-008       7.46         1000       
   Water     8.01            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.31            1.3e+004     0          
     Persistence Time: 3.02e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement