ChemSpider 2D Image | (2Z)-3-(3,5-Dibromo-2-hydroxy-4-methoxyphenyl)-2-(hydroxyimino)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide | C15H16Br2N4O4

(2Z)-3-(3,5-Dibromo-2-hydroxy-4-methoxyphenyl)-2-(hydroxyimino)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide

  • Molecular FormulaC15H16Br2N4O4
  • Average mass476.120 Da
  • Monoisotopic mass473.953827 Da
  • ChemSpider ID7846807
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-3-(3,5-Dibrom-2-hydroxy-4-methoxyphenyl)-2-(hydroxyimino)-N-[2-(1H-imidazol-5-yl)ethyl]propanamid [German] [ACD/IUPAC Name]
(2Z)-3-(3,5-Dibromo-2-hydroxy-4-methoxyphenyl)-2-(hydroxyimino)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide [ACD/IUPAC Name]
(2Z)-3-(3,5-Dibromo-2-hydroxy-4-méthoxyphényl)-2-(hydroxyimino)-N-[2-(1H-imidazol-5-yl)éthyl]propanamide [French] [ACD/IUPAC Name]
Benzenepropanamide, 3,5-dibromo-2-hydroxy-α-(hydroxyimino)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-, (αZ)- [ACD/Index Name]
purealidin N

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

NSC712305 [DBID]

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: 1.680
Molar Refractivity: 97.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.37
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 7.99
ACD/KOC (pH 7.4): 89.43
Polar Surface Area: 120 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 59.8±7.0 dyne/cm
Molar Volume: 258.5±7.0 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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-019  (Modified Grain method)
    Subcooled liquid VP: 2.53E-016 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):  0.4255
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  513.35 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.195E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -20.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.4736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6693  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0390  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0216
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0565
 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):  3.37E-014 Pa (2.53E-016 mm Hg)
  Log Koa (Koawin est  ): 24.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E+007 
       Octanol/air (Koa) model:  1.14E+012 
   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 = 106.5691 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.204 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    :  2.793E+004
      Log Koc:  4.446 

 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 = 2.469 (BCF = 294.6)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.555E+018  hours   (2.314E+017 days)
    Half-Life from Model Lake :  6.06E+019  hours   (2.525E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       2.84e-006       2.41         1000       
   Water     3.42            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  7.28            3.89e+004    0          
     Persistence Time: 8.77e+003 hr




                    

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