ChemSpider 2D Image | N-{(E)-[5-(2-Bromo-4-methylphenyl)-2-furyl]methylene}-4-(morpholin-4-yl)aniline | C22H21BrN2O2

N-{(E)-[5-(2-Bromo-4-methylphenyl)-2-furyl]methylene}-4-(morpholin-4-yl)aniline

  • Molecular FormulaC22H21BrN2O2
  • Average mass425.318 Da
  • Monoisotopic mass424.078644 Da
  • ChemSpider ID1071164

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-[5-(2-Brom-4-methylphenyl)-2-furyl]-N-[4-(4-morpholinyl)phenyl]methanimin [German] [ACD/IUPAC Name]
(E)-1-[5-(2-Bromo-4-methylphenyl)-2-furyl]-N-[4-(4-morpholinyl)phenyl]methanimine [ACD/IUPAC Name]
(E)-1-[5-(2-Bromo-4-méthylphényl)-2-furyl]-N-[4-(4-morpholinyl)phényl]méthanimine [French] [ACD/IUPAC Name]
Benzenamine, N-[(1E)-[5-(2-bromo-4-methylphenyl)-2-furanyl]methylene]-4-(4-morpholinyl)- [ACD/Index Name]
N-{(E)-[5-(2-Bromo-4-methylphenyl)-2-furyl]methylene}-4-(morpholin-4-yl)aniline
(1E)-1-[5-(2-BROMO-4-METHYLPHENYL)FURAN-2-YL]-N-[4-(MORPHOLIN-4-YL)PHENYL]METHANIMINE
(E)-N-((5-(2-bromo-4-methylphenyl)furan-2-yl)methylene)-4-morpholinoaniline
[5-(2-Bromo-4-methyl-phenyl)-furan-2-ylmethylene]-(4-morpholin-4-yl-phenyl)-amine
638993-67-6 [RN]
N-{(E)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene}-4-(morpholin-4-yl)aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01093525 [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: 578.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.9±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 110.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 415.92
    ACD/KOC (pH 5.5): 1467.51
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2900.35
    ACD/KOC (pH 7.4): 10233.32
    Polar Surface Area: 38 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 45.6±7.0 dyne/cm
    Molar Volume: 312.7±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-010  (Modified Grain method)
    Subcooled liquid VP: 2.35E-008 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):  0.03779
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.406E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -7.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0632
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7849  (months      )
   Biowin4 (Primary Survey Model) :   2.7143  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2852
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1736
 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):  3.13E-006 Pa (2.35E-008 mm Hg)
  Log Koa (Koawin est  ): 13.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  6.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.8950 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.812 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.214E+005
      Log Koc:  5.345 

 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 = 3.584 (BCF = 3834)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.345E+006  hours   (1.394E+005 days)
    Half-Life from Model Lake : 3.649E+007  hours   (1.52E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.0113          0.927        1000       
   Water     4.79            1.44e+003    1000       
   Soil      49.2            2.88e+003    1000       
   Sediment  46              1.3e+004     0          
     Persistence Time: 3.24e+003 hr

    Click to predict properties on the Chemicalize site


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