ChemSpider 2D Image | 3,4-Dibromo-6-ethoxy-2-[(E)-(hydroxyimino)methyl]phenol | C9H9Br2NO3

3,4-Dibromo-6-ethoxy-2-[(E)-(hydroxyimino)methyl]phenol

  • Molecular FormulaC9H9Br2NO3
  • Average mass338.981 Da
  • Monoisotopic mass336.894897 Da
  • ChemSpider ID21274741
  • Double-bond stereo - Double-bond stereo


More details:






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

3,4-Dibrom-6-ethoxy-2-[(E)-(hydroxyimino)methyl]phenol [German] [ACD/IUPAC Name]
3,4-Dibromo-6-ethoxy-2-[(E)-(hydroxyimino)methyl]phenol [ACD/IUPAC Name]
3,4-Dibromo-6-éthoxy-2-[(E)-(hydroxyimino)méthyl]phénol [French] [ACD/IUPAC Name]
Benzaldehyde, 2,3-dibromo-5-ethoxy-6-hydroxy-, oxime [ACD/Index Name]
(E)-2,3-dibromo-5-ethoxy-6-hydroxybenzaldehyde oxime
1030445-93-2 [RN]
2,3-dibromo-5-ethoxy-6-hydroxybenzaldehyde oxime
MFCD11519737 [MDL number]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 397.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 194.2±27.9 °C
Index of Refraction: 1.616
Molar Refractivity: 62.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 607.47
ACD/KOC (pH 5.5): 3415.38
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 437.89
ACD/KOC (pH 7.4): 2461.96
Polar Surface Area: 62 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 179.0±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-009  (Modified Grain method)
    Subcooled liquid VP: 2.07E-007 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):  7.677
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  266.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.798E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -10.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6132
   Biowin2 (Non-Linear Model)     :   0.1188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1763  (months      )
   Biowin4 (Primary Survey Model) :   3.1685  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3450
   Biowin6 (MITI Non-Linear Model):   0.1661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9789
 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):  2.76E-005 Pa (2.07E-007 mm Hg)
  Log Koa (Koawin est  ): 14.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  39.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.797 
       Mackay model           :  0.897 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5903 E-12 cm3/molecule-sec
      Half-Life =     0.733 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.847 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5784
      Log Koc:  3.762 

 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 = 1.581 (BCF = 38.09)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.328E+009  hours   (9.701E+007 days)
    Half-Life from Model Lake :  2.54E+010  hours   (1.058E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       1.29e-005       17.6         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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