ChemSpider 2D Image | (6E)-6-[(5-Bromo-2-pyridinyl)hydrazono]-3-(diethylamino)-2,4-cyclohexadien-1-one | C15H17BrN4O

(6E)-6-[(5-Bromo-2-pyridinyl)hydrazono]-3-(diethylamino)-2,4-cyclohexadien-1-one

  • Molecular FormulaC15H17BrN4O
  • Average mass349.226 Da
  • Monoisotopic mass348.058563 Da
  • ChemSpider ID4744364
  • Double-bond stereo - Double-bond stereo


More details:






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

(6E)-6-[(5-Brom-2-pyridinyl)hydrazono]-3-(diethylamino)-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
(6E)-6-[(5-Bromo-2-pyridinyl)hydrazono]-3-(diethylamino)-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
(6E)-6-[(5-Bromo-2-pyridinyl)hydrazono]-3-(diéthylamino)-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]
3,5-Cyclohexadiene-1,2-dione, 4-(diethylamino)-, 1-[2-(5-bromo-2-pyridinyl)hydrazone], (1E)- [ACD/Index Name]
(6E)-6-[(5-bromopyridin-2-yl)hydrazinylidene]-3-(diethylamino)cyclohexa-2,4-dien-1-one
(6E)-6-[2-(5-BROMOPYRIDIN-2-YL)HYDRAZIN-1-YLIDENE]-3-(DIETHYLAMINO)CYCLOHEXA-2,4-DIEN-1-ONE
118903-49-4 [RN]
14337-53-2 [RN]
2-(5-BROMO-2-PYRIDYLAZO)-5-(DIETHYLAMINO)PHEN OL,99+%
2-(5-Bromo-2-pyridylazo)-5-(diethylamino)-phenol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 427.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.2±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 87.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 134.38
ACD/KOC (pH 5.5): 1155.85
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.03
ACD/KOC (pH 7.4): 1118.46
Polar Surface Area: 58 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 250.1±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-008  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  73.9
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.400E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -12.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1179
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8000  (months      )
   Biowin4 (Primary Survey Model) :   2.8614  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0178
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6036
 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):  0.000208 Pa (1.56E-006 mm Hg)
  Log Koa (Koawin est  ): 14.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  48.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.343 
       Mackay model           :  0.536 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.6270 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4120
      Log Koc:  3.615 

 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 = 1.038 (BCF = 10.93)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.841E+010  hours   (2.017E+009 days)
    Half-Life from Model Lake : 5.281E+011  hours   (2.201E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       2.43e-007       1.31         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr




                    

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