Found 1899 results

Search term: MF = 'C_{19}H_{20}BrN_{3}O_{3}'
ChemSpider 2D Image | N-Benzyl-4-[2-(3-bromo-4-methylbenzoyl)hydrazino]-4-oxobutanamide | C19H20BrN3O3

N-Benzyl-4-[2-(3-bromo-4-methylbenzoyl)hydrazino]-4-oxobutanamide

  • Molecular FormulaC19H20BrN3O3
  • Average mass418.284 Da
  • Monoisotopic mass417.068787 Da
  • ChemSpider ID1404233

More details:

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

Benzoic acid, 3-bromo-4-methyl-, 2-[1,4-dioxo-4-[(phenylmethyl)amino]butyl]hydrazide [ACD/Index Name]
N-benzyl-3-[N'-(3-bromo-4-methylbenzoyl)hydrazinecarbonyl]propanamide
N-Benzyl-4-[2-(3-brom-4-methylbenzoyl)hydrazino]-4-oxobutanamid [German] [ACD/IUPAC Name]
N-Benzyl-4-[2-(3-bromo-4-methylbenzoyl)hydrazino]-4-oxobutanamide [ACD/IUPAC Name]
N-Benzyl-4-[2-(3-bromo-4-méthylbenzoyl)hydrazino]-4-oxobutanamide [French] [ACD/IUPAC Name]
444057-92-5 [RN]
AC1LX0CO
AGN-PC-0K95KX
ARONIS002392
CHEMBL1582842
More...

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

AN-329/41006698 [DBID]
ZINC02134857 [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: 726.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.0±3.0 kJ/mol
    Flash Point: 393.0±32.9 °C
    Index of Refraction: 1.598
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.08
    ACD/KOC (pH 5.5): 407.34
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.02
    ACD/KOC (pH 7.4): 406.49
    Polar Surface Area: 87 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 300.8±3.0 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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-015  (Modified Grain method)
    Subcooled liquid VP: 9.75E-013 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):  20.03
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4495.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.830E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -16.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8310
   Biowin2 (Non-Linear Model)     :   0.6127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0317  (months      )
   Biowin4 (Primary Survey Model) :   3.2325  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4615
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6042
 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):  1.3E-010 Pa (9.75E-013 mm Hg)
  Log Koa (Koawin est  ): 18.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E+004 
       Octanol/air (Koa) model:  2.11E+006 
   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 =  32.1043 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.998 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    :  1.986E+004
      Log Koc:  4.298 

 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 = 1.167 (BCF = 14.69)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.603E+015  hours   (6.679E+013 days)
    Half-Life from Model Lake : 1.749E+016  hours   (7.286E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       8.74e-006       8            1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement