Found 90 results

Search term: MF = 'C_{19}H_{21}BrN_{2}'
ChemSpider 2D Image | 4-[(E)-(3-Bromobenzylidene)amino]-N-cyclohexylaniline | C19H21BrN2

4-[(E)-(3-Bromobenzylidene)amino]-N-cyclohexylaniline

  • Molecular FormulaC19H21BrN2
  • Average mass357.287 Da
  • Monoisotopic mass356.088806 Da
  • ChemSpider ID6448082

  • Double-bond stereo - Double-bond stereo

More details:

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

1,4-Benzenediamine, N1-[(1E)-(3-bromophenyl)methylene]-N4-cyclohexyl- [ACD/Index Name]
4-[(E)-(3-Brombenzyliden)amino]-N-cyclohexylanilin [German] [ACD/IUPAC Name]
4-[(E)-(3-Bromobenzylidene)amino]-N-cyclohexylaniline [ACD/IUPAC Name]
4-[(E)-(3-Bromobenzylidène)amino]-N-cyclohexylaniline [French] [ACD/IUPAC Name]
(E)-N1-(3-bromobenzylidene)-N4-cyclohexylbenzene-1,4-diamine
664312-28-1 [RN]
BHDNAVYPSKUUFN-UHFFFAOYSA-N
N-(3-bromobenzylidene)-N-[4-(cyclohexylamino)phenyl]amine

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

AG-205/32379064 [DBID]
ZINC06998922 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 498.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.3±24.6 °C
    Index of Refraction: 1.617
    Molar Refractivity: 96.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.90
    ACD/LogD (pH 5.5): 5.54
    ACD/BCF (pH 5.5): 9226.44
    ACD/KOC (pH 5.5): 23129.07
    ACD/LogD (pH 7.4): 5.59
    ACD/BCF (pH 7.4): 10451.93
    ACD/KOC (pH 7.4): 26201.17
    Polar Surface Area: 24 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 274.9±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-008  (Modified Grain method)
    Subcooled liquid VP: 1.9E-006 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):  0.04279
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.108E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -5.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2334
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1386  (months      )
   Biowin4 (Primary Survey Model) :   3.0704  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1747
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7327
 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):  0.000253 Pa (1.9E-006 mm Hg)
  Log Koa (Koawin est  ): 11.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.3 
       Mackay model           :  0.486 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0081 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.393 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.796E+004
      Log Koc:  4.763 

 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 = 3.913 (BCF = 8190)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.001E+004  hours   (833.9 days)
    Half-Life from Model Lake : 2.185E+005  hours   (9104 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.0298          2.99         1000       
   Water     2.95            1.44e+003    1000       
   Soil      39.7            2.88e+003    1000       
   Sediment  57.4            1.3e+004     0          
     Persistence Time: 3.94e+003 hr

    Click to predict properties on the Chemicalize site


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