Found 1194 results

Search term: MF = 'C_{21}H_{18}BrN_{3}O_{2}'
ChemSpider 2D Image | (3E)-N-(4-Bromophenyl)-3-(1-naphthoylhydrazono)butanamide | C21H18BrN3O2

(3E)-N-(4-Bromophenyl)-3-(1-naphthoylhydrazono)butanamide

  • Molecular FormulaC21H18BrN3O2
  • Average mass424.290 Da
  • Monoisotopic mass423.058228 Da
  • ChemSpider ID7873381

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-N-(4-Bromophenyl)-3-(1-naphthoylhydrazono)butanamide [ACD/IUPAC Name]
(3E)-N-(4-Bromophényl)-3-(1-naphtoylhydrazono)butanamide [French] [ACD/IUPAC Name]
(3E)-N-(4-Bromphenyl)-3-(1-naphthoylhydrazono)butanamid [German] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 2-[(1E)-3-[(4-bromophenyl)amino]-1-methyl-3-oxopropylidene]hydrazide [ACD/Index Name]
(3E)-N-(4-BROMOPHENYL)-3-[(NAPHTHALEN-1-YLFORMAMIDO)IMINO]BUTANAMIDE
(3E)-N-(4-bromophenyl)-3-[2-(naphthalen-1-ylcarbonyl)hydrazinylidene]butanamide
(3E)-N-(4-BROMOPHENYL)-3-{[(NAPHTHALEN-1-YL)FORMAMIDO]IMINO}BUTANAMIDE
(3E)-N-(4-bromophenyl)-3-methyl-4-(naphthylcarbonylamino)-4-azabut-3-enamide
N-(4-Bromo-phenyl)-3-[(naphthalene-1-carbonyl)-hydrazono]-butyramide

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

A1078/0050582 [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: 1.639
Molar Refractivity: 109.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 851.44
ACD/KOC (pH 5.5): 4355.16
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 851.41
ACD/KOC (pH 7.4): 4354.98
Polar Surface Area: 71 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 305.4±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-014  (Modified Grain method)
    Subcooled liquid VP: 8.2E-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):  0.104
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.462E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -11.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6454
   Biowin2 (Non-Linear Model)     :   0.1189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0713  (months      )
   Biowin4 (Primary Survey Model) :   3.2875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1165
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8351
 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):  1.09E-009 Pa (8.2E-012 mm Hg)
  Log Koa (Koawin est  ): 16.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E+003 
       Octanol/air (Koa) model:  1.28E+004 
   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 =  29.7780 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.310 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    :  5.764E+004
      Log Koc:  4.761 

 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 = 3.193 (BCF = 1560)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.237E+010  hours   (9.323E+008 days)
    Half-Life from Model Lake : 2.441E+011  hours   (1.017E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.031           8.62         1000       
   Water     6.41            1.44e+003    1000       
   Soil      71.2            2.88e+003    1000       
   Sediment  22.3            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

Click to predict properties on the Chemicalize site


Advertisement