ChemSpider 2D Image | MFCD01059206 | C16H14BrN3O3

MFCD01059206

  • Molecular FormulaC16H14BrN3O3
  • Average mass376.205 Da
  • Monoisotopic mass375.021851 Da
  • ChemSpider ID7880054

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetic acid, 2-[(4-bromophenyl)amino]-2-oxo-, 2-[(1E)-(3-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
MFCD01059206
N-(4-Bromophenyl)-2-[(2E)-2-(3-methoxybenzylidene)hydrazino]-2-oxoacetamide [ACD/IUPAC Name]
N-(4-Bromophényl)-2-[(2E)-2-(3-méthoxybenzylidène)hydrazino]-2-oxoacétamide [French] [ACD/IUPAC Name]
N-(4-Bromphenyl)-2-[(2E)-2-(3-methoxybenzyliden)hydrazino]-2-oxoacetamid [German] [ACD/IUPAC Name]
N-(4-BROMOPHENYL)-2-(2-(3-METHOXYBENZYLIDENE)HYDRAZINO)-2-OXOACETAMIDE
N-(4-bromophenyl)-2-[(2E)-2-(3-methoxybenzylidene)hydrazinyl]-2-oxoacetamide
N-(4-Bromo-phenyl)-2-[N'-(3-methoxy-benzylidene)-hydrazino]-2-oxo-acetamide

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: 1.616
Molar Refractivity: 90.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 85.22
ACD/KOC (pH 5.5): 838.47
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.44
ACD/KOC (pH 7.4): 830.82
Polar Surface Area: 80 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 260.0±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-012  (Modified Grain method)
    Subcooled liquid VP: 4.69E-010 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):  16.5
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  484.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.820E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -11.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8002
   Biowin2 (Non-Linear Model)     :   0.7167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1195  (months      )
   Biowin4 (Primary Survey Model) :   3.4340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1379
   Biowin6 (MITI Non-Linear Model):   0.0329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3637
 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):  6.25E-008 Pa (4.69E-010 mm Hg)
  Log Koa (Koawin est  ): 14.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48 
       Octanol/air (Koa) model:  90.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.5136 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.795 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    :  495
      Log Koc:  2.695 

 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 = 1.477 (BCF = 30.03)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.541E+010  hours   (1.059E+009 days)
    Half-Life from Model Lake : 2.771E+011  hours   (1.155E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.000723        3.59         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

Click to predict properties on the Chemicalize site


Advertisement