ChemSpider 2D Image | 4-{(E)-[4-(Diethylamino)benzylidene]amino}phenol | C17H20N2O

4-{(E)-[4-(Diethylamino)benzylidene]amino}phenol

  • Molecular FormulaC17H20N2O
  • Average mass268.353 Da
  • Monoisotopic mass268.157562 Da
  • ChemSpider ID593437

  • Double-bond stereo - Double-bond stereo

More details:

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

4-({(E)-[4-(Diethylamino)phenyl]methylene}amino)phenol
4-{(E)-[4-(Diethylamino)benzyliden]amino}phenol [German] [ACD/IUPAC Name]
4-{(E)-[4-(Diethylamino)benzylidene]amino}phenol [ACD/IUPAC Name]
4-{(E)-[4-(Diéthylamino)benzylidène]amino}phénol [French] [ACD/IUPAC Name]
Phenol, 4-[[(1E)-[4-(diethylamino)phenyl]methylene]amino]- [ACD/Index Name]
(E)-4-((4-(diethylamino)benzylidene)amino)phenol
137529-93-2 [RN]
4-({(1E)-[4-(diethylamino)phenyl]methylene}amino)phenol
4-({(E)-[4-(diethylamino)phenyl]methylidene}amino)phenol
4-[(4-Diethylamino-benzylidene)-amino]-phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_002084 [DBID]
ZINC00046291 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 451.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 227.1±24.6 °C
    Index of Refraction: 1.553
    Molar Refractivity: 83.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 83.25
    ACD/KOC (pH 5.5): 569.46
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 290.16
    ACD/KOC (pH 7.4): 1984.83
    Polar Surface Area: 36 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 37.8±7.0 dyne/cm
    Molar Volume: 260.3±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-007  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  34.41
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.498 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 :   2.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.073E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -7.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5303
   Biowin2 (Non-Linear Model)     :   0.1075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4077  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2122  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0488
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9956
 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):  0.000389 Pa (2.92E-006 mm Hg)
  Log Koa (Koawin est  ): 11.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00771 
       Octanol/air (Koa) model:  0.159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.218 
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  0.927 

 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): 0.3 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.867E+004
      Log Koc:  4.768 

 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 = 2.288 (BCF = 194.3)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.342E+006  hours   (1.392E+005 days)
    Half-Life from Model Lake : 3.646E+007  hours   (1.519E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.00262         1.17         1000       
   Water     11.4            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.03            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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