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Search term: MF = 'C_{16}H_{14}Br_{2}N_{2}O_{2}'
ChemSpider 2D Image | MFCD00025781 | C16H14Br2N2O2

MFCD00025781

  • Molecular FormulaC16H14Br2N2O2
  • Average mass426.103 Da
  • Monoisotopic mass423.942200 Da
  • ChemSpider ID7841187

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,2E)-Bis(5-brom-2-methoxybenzyliden)hydrazin [German] [ACD/IUPAC Name]
(1E,2E)-Bis(5-bromo-2-methoxybenzylidene)hydrazine [ACD/IUPAC Name]
(1E,2E)-Bis(5-bromo-2-méthoxybenzylidène)hydrazine [French] [ACD/IUPAC Name]
1,2-di(5-bromo-2-methoxybenzylidene)hydrazine
5-BROMO-ORTHO-ANISALDEHYDE AZINE
Benzaldehyde, 5-bromo-2-methoxy-, 2-[(1E)-(5-bromo-2-methoxyphenyl)methylene]hydrazone [ACD/Index Name]
MFCD00025781
5,5'-DIBROMO-2,2'-DIMETHOXYBENZALDAZINE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 495.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 253.5±28.7 °C
Index of Refraction: 1.595
Molar Refractivity: 94.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 6848.87
ACD/KOC (pH 5.5): 15702.53
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14137.11
ACD/KOC (pH 7.4): 32412.40
Polar Surface Area: 43 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 279.0±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.006936
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.201E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -6.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5878
   Biowin2 (Non-Linear Model)     :   0.1300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8693  (months      )
   Biowin4 (Primary Survey Model) :   3.0802  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1991
   Biowin6 (MITI Non-Linear Model):   0.0551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5266
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 12.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.738 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3729 E-12 cm3/molecule-sec
      Half-Life =     0.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.813E+004
      Log Koc:  4.992 

 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 = 4.243 (BCF = 1.75e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.648E+004  hours   (2353 days)
    Half-Life from Model Lake : 6.163E+005  hours   (2.568E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.047           12.6         1000       
   Water     1.83            1.44e+003    1000       
   Soil      40.5            2.88e+003    1000       
   Sediment  57.6            1.3e+004     0          
     Persistence Time: 5.06e+003 hr

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