ChemSpider 2D Image | MFCD02256501 | C11H14BrNO3

MFCD02256501

  • Molecular FormulaC11H14BrNO3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5261051

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(3-Brom-5-methoxy-4-propoxyphenyl)-N-hydroxymethanimin [German] [ACD/IUPAC Name]
(E)-1-(3-Bromo-5-methoxy-4-propoxyphenyl)-N-hydroxymethanimine [ACD/IUPAC Name]
(E)-1-(3-Bromo-5-méthoxy-4-propoxyphényl)-N-hydroxyméthanimine [French] [ACD/IUPAC Name]
(E)-3-bromo-5-methoxy-4-propoxybenzaldehyde oxime
Benzaldehyde, 3-bromo-5-methoxy-4-propoxy-, oxime [ACD/Index Name]
MFCD02256501
(3-bromo-5-methoxy-4-propoxyphenyl)(hydroxyimino)methane
(E)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine
(NE)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine
3-bromo-5-methoxy-4-propoxybenzaldehyde oxime
More...

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-007  (Modified Grain method)
    Subcooled liquid VP: 1.57E-006 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):  18.58
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.387E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -7.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7638
   Biowin2 (Non-Linear Model)     :   0.8501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5185
   Biowin6 (MITI Non-Linear Model):   0.4391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9272
 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):  0.000209 Pa (1.57E-006 mm Hg)
  Log Koa (Koawin est  ): 10.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  0.0164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.341 
       Mackay model           :  0.534 
       Octanol/air (Koa) model:  0.568 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9942 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.438 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2778
      Log Koc:  3.444 

 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 = 1.905 (BCF = 80.32)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.132E+006  hours   (4.716E+004 days)
    Half-Life from Model Lake : 1.235E+007  hours   (5.145E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.00988         6.26         1000       
   Water     12.1            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.658           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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