ChemSpider 2D Image | N'-[1-(4-Bromophenyl)-2,5-dioxo-3-pyrrolidinyl]-2-methylbenzohydrazide | C18H16BrN3O3

N'-[1-(4-Bromophenyl)-2,5-dioxo-3-pyrrolidinyl]-2-methylbenzohydrazide

  • Molecular FormulaC18H16BrN3O3
  • Average mass402.242 Da
  • Monoisotopic mass401.037506 Da
  • ChemSpider ID2383464

More details:

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

Benzoic acid, 2-methyl-, 2-[1-(4-bromophenyl)-2,5-dioxo-3-pyrrolidinyl]hydrazide [ACD/Index Name]
N'-[1-(4-Bromophenyl)-2,5-dioxo-3-pyrrolidinyl]-2-methylbenzohydrazide [ACD/IUPAC Name]
N'-[1-(4-Bromophényl)-2,5-dioxo-3-pyrrolidinyl]-2-méthylbenzohydrazide [French] [ACD/IUPAC Name]
N'-[1-(4-Bromphenyl)-2,5-dioxo-3-pyrrolidinyl]-2-methylbenzohydrazid [German] [ACD/IUPAC Name]
485394-63-6 [RN]
AC1MJ285
AGN-PC-0K0SMR
AKOS000521097
MCULE-9442757905
MolPort-001-905-035
More...

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

AG-690/13779036 [DBID]
BAS 01318152 [DBID]
ZINC00857152 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 610.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.0±31.5 °C
    Index of Refraction: 1.680
    Molar Refractivity: 96.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 1.47
    ACD/BCF (pH 5.5): 7.75
    ACD/KOC (pH 5.5): 150.71
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 7.75
    ACD/KOC (pH 7.4): 150.70
    Polar Surface Area: 79 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 68.4±5.0 dyne/cm
    Molar Volume: 255.2±5.0 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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-014  (Modified Grain method)
    Subcooled liquid VP: 7.33E-012 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):  620.8
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3362.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -13.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5004
   Biowin2 (Non-Linear Model)     :   0.0218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0994  (months      )
   Biowin4 (Primary Survey Model) :   3.0453  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5514
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3797
 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):  9.77E-010 Pa (7.33E-012 mm Hg)
  Log Koa (Koawin est  ): 14.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E+003 
       Octanol/air (Koa) model:  120 
   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 = 112.3581 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.142 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    :  1837
      Log Koc:  3.264 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.716E+012  hours   (1.548E+011 days)
    Half-Life from Model Lake : 4.054E+013  hours   (1.689E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00082         2.28         1000       
   Water     45.4            1.44e+003    1000       
   Soil      54.6            2.88e+003    1000       
   Sediment  0.0937          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement