ChemSpider 2D Image | 4-Bromo-N'-[(1E,2E)-3,7-dimethyl-2,6-octadien-1-ylidene]benzohydrazide | C17H21BrN2O

4-Bromo-N'-[(1E,2E)-3,7-dimethyl-2,6-octadien-1-ylidene]benzohydrazide

  • Molecular FormulaC17H21BrN2O
  • Average mass349.265 Da
  • Monoisotopic mass348.083710 Da
  • ChemSpider ID4497982

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Brom-N'-[(1E,2E)-3,7-dimethyl-2,6-octadien-1-yliden]benzohydrazid [German] [ACD/IUPAC Name]
4-Bromo-N'-[(1E,2E)-3,7-dimethyl-2,6-octadien-1-ylidene]benzohydrazide [ACD/IUPAC Name]
4-Bromo-N'-[(1E,2E)-3,7-diméthyl-2,6-octadién-1-ylidène]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-bromo-, 2-[(1E,2E)-3,7-dimethyl-2,6-octadien-1-ylidene]hydrazide [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.539
Molar Refractivity: 92.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 5007.35
ACD/KOC (pH 5.5): 15477.73
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 5009.82
ACD/KOC (pH 7.4): 15485.36
Polar Surface Area: 41 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 36.2±7.0 dyne/cm
Molar Volume: 294.4±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-009  (Modified Grain method)
    Subcooled liquid VP: 2.99E-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):  0.04134
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.249E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -5.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4709
   Biowin2 (Non-Linear Model)     :   0.0259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1903  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0655
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0453
 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):  3.99E-005 Pa (2.99E-007 mm Hg)
  Log Koa (Koawin est  ): 11.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0753 
       Octanol/air (Koa) model:  0.216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.731 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.0646 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.694 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.41E+004
      Log Koc:  4.733 

 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 = 3.971 (BCF = 9345)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.357E+004  hours   (1399 days)
    Half-Life from Model Lake : 3.663E+005  hours   (1.526E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.00486         0.26         1000       
   Water     3.81            900          1000       
   Soil      34.7            1.8e+003     1000       
   Sediment  61.5            8.1e+003     0          
     Persistence Time: 2.53e+003 hr

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