Found 1899 results

Search term: MF = 'C_{19}H_{20}BrN_{3}O_{3}'
ChemSpider 2D Image | (3E)-3-{[(2-Bromo-4-methylphenoxy)acetyl]hydrazono}-N-phenylbutanamide | C19H20BrN3O3

(3E)-3-{[(2-Bromo-4-methylphenoxy)acetyl]hydrazono}-N-phenylbutanamide

  • Molecular FormulaC19H20BrN3O3
  • Average mass418.284 Da
  • Monoisotopic mass417.068787 Da
  • ChemSpider ID7872756

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-{[(2-Brom-4-methylphenoxy)acetyl]hydrazono}-N-phenylbutanamid [German] [ACD/IUPAC Name]
(3E)-3-{[(2-Bromo-4-methylphenoxy)acetyl]hydrazono}-N-phenylbutanamide [ACD/IUPAC Name]
(3E)-3-{[2-(2-Bromo-4-méthylphénoxy)acétyl]hydrazono}-N-phénylbutanamide [French] [ACD/IUPAC Name]
Acetic acid, 2-(2-bromo-4-methylphenoxy)-, 2-[(1E)-1-methyl-3-oxo-3-(phenylamino)propylidene]hydrazide [ACD/Index Name]
(3E)-3-{2-[(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene}-N-phenylbutanamide
(3E)-4-[2-(2-bromo-4-methylphenoxy)acetylamino]-3-methyl-N-phenyl-4-azabut-3-enamide
3-{[2-(2-Bromo-4-methyl-phenoxy)-acetyl]-hydrazono}-N-phenyl-butyramide

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

A0962/0044967 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.595
Molar Refractivity: 104.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 186.92
ACD/KOC (pH 5.5): 1471.12
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 186.93
ACD/KOC (pH 7.4): 1471.21
Polar Surface Area: 80 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 307.4±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-013  (Modified Grain method)
    Subcooled liquid VP: 7.06E-011 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):  0.5468
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.933E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -11.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9629
   Biowin2 (Non-Linear Model)     :   0.9374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9736  (months      )
   Biowin4 (Primary Survey Model) :   3.3096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1628
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4984
 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):  9.41E-009 Pa (7.06E-011 mm Hg)
  Log Koa (Koawin est  ): 15.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  319 
       Octanol/air (Koa) model:  1.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9099 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.56E+004
      Log Koc:  4.193 

 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 = 2.577 (BCF = 377.5)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.27E+010  hours   (5.291E+008 days)
    Half-Life from Model Lake : 1.385E+011  hours   (5.772E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.00897         8.3          1000       
   Water     8.33            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.68            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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