ChemSpider 2D Image | MFCD00813181 | C24H25N3O2

MFCD00813181

  • Molecular FormulaC24H25N3O2
  • Average mass387.474 Da
  • Monoisotopic mass387.194672 Da
  • ChemSpider ID12549872

  • Double-bond stereo - Double-bond stereo

More details:

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

2-({(E)-[4-(Diethylamino)-2-hydroxyphenyl]methylene}amino)-N-phenylbenzamide
2-{(E)-[4-(Diethylamino)-2-hydroxybenzyliden]amino}-N-phenylbenzamid [German] [ACD/IUPAC Name]
2-{(E)-[4-(Diethylamino)-2-hydroxybenzylidene]amino}-N-phenylbenzamide [ACD/IUPAC Name]
2-{(E)-[4-(Diéthylamino)-2-hydroxybenzylidène]amino}-N-phénylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[[(1E)-[4-(diethylamino)-2-hydroxyphenyl]methylene]amino]-N-phenyl- [ACD/Index Name]
MFCD00813181
(2-{(1E)-2-[4-(diethylamino)-2-hydroxyphenyl]-1-azavinyl}phenyl)-N-benzamide
(E)-2-((4-(diethylamino)-2-hydroxybenzylidene)amino)-N-phenylbenzamide
2-((4-DIETHYLAMINO-2-HYDROXY-BENZYLIDENE)-AMINO)-N-PHENYL-BENZAMIDE
2-({(1E)-[4-(diethylamino)-2-hydroxyphenyl]methylene}amino)-N-phenylbenzamide
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 552.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 288.2±30.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 116.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.50
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2143.72
    ACD/KOC (pH 5.5): 7978.71
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2315.34
    ACD/KOC (pH 7.4): 8617.49
    Polar Surface Area: 65 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 346.2±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-014  (Modified Grain method)
    Subcooled liquid VP: 1.69E-011 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):  0.8811
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0057997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.339E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -14.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8119
   Biowin2 (Non-Linear Model)     :   0.6643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1123  (months      )
   Biowin4 (Primary Survey Model) :   3.2507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1461
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7270
 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):  2.25E-009 Pa (1.69E-011 mm Hg)
  Log Koa (Koawin est  ): 18.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E+003 
       Octanol/air (Koa) model:  1.6E+006 
   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 = 219.7870 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.028E+005
      Log Koc:  5.905 

 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 = 2.562 (BCF = 365.1)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.77E+013  hours   (7.377E+011 days)
    Half-Life from Model Lake : 1.931E+014  hours   (8.047E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       2.66e-005       1.17         1000       
   Water     8.16            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.37            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement