ChemSpider 2D Image | 4-bromobenzaldehyde semicarbazone | C8H8BrN3O

4-bromobenzaldehyde semicarbazone

  • Molecular FormulaC8H8BrN3O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5286824
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-(4-Brombenzyliden)hydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-2-(4-Bromobenzylidene)hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-2-(4-Bromobenzylidène)hydrazinecarboxamide [French] [ACD/IUPAC Name]
4-bromobenzaldehyde semicarbazone
Hydrazinecarboxamide, 2-[(4-bromophenyl)methylene]-, (2E)- [ACD/Index Name]
([(4-BROMOPHENYL)METHYLIDENE]AMINO)UREA
(E)-[(4-BROMOPHENYL)METHYLIDENE]AMINOUREA
[(E)-[(4-BROMOPHENYL)METHYLIDENE]AMINO]UREA
120445-43-4 [RN]
14066-66-1 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-006  (Modified Grain method)
    Subcooled liquid VP: 8.98E-005 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):  590.7
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4115.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.238E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -8.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5220
   Biowin2 (Non-Linear Model)     :   0.1084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5282  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1819
   Biowin6 (MITI Non-Linear Model):   0.0982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4875
 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):  0.012 Pa (8.98E-005 mm Hg)
  Log Koa (Koawin est  ): 10.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000251 
       Octanol/air (Koa) model:  0.0163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00897 
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.566 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4171 E-12 cm3/molecule-sec
      Half-Life =     1.974 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  973
      Log Koc:  2.988 

 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 = 0.784 (BCF = 6.086)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.901E+007  hours   (1.209E+006 days)
    Half-Life from Model Lake : 3.165E+008  hours   (1.319E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.000312        47.4         1000       
   Water     24.3            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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