ChemSpider 2D Image | 4-[(E)-({4-[(E)-Phenyldiazenyl]phenyl}imino)methyl]-1,3-benzenediol | C19H15N3O2

4-[(E)-({4-[(E)-Phenyldiazenyl]phenyl}imino)methyl]-1,3-benzenediol

  • Molecular FormulaC19H15N3O2
  • Average mass317.341 Da
  • Monoisotopic mass317.116425 Da
  • ChemSpider ID12624654
  • Double-bond stereo - Double-bond stereo


More details:






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

1,3-Benzenediol, 4-[(E)-[[4-[(E)-2-phenyldiazenyl]phenyl]imino]methyl]- [ACD/Index Name]
4-[(E)-({4-[(E)-Phenyldiazenyl]phenyl}imino)methyl]-1,3-benzenediol [ACD/IUPAC Name]
4-[(E)-({4-[(E)-Phényldiazényl]phényl}imino)méthyl]-1,3-benzènediol [French] [ACD/IUPAC Name]
4-[(E)-({4-[(E)-Phenyldiazenyl]phenyl}imino)methyl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
4-({[4-(phenyldiazenyl)phenyl]imino}methyl)-1,3-benzenediol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 560.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 380.0±14.6 °C
Index of Refraction: 1.632
Molar Refractivity: 93.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1298.33
ACD/KOC (pH 5.5): 5882.12
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 999.99
ACD/KOC (pH 7.4): 4530.45
Polar Surface Area: 78 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 261.6±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-011  (Modified Grain method)
    Subcooled liquid VP: 1.84E-009 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):  2.586
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.515 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 :   2.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.875E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -12.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7143
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0605
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1036
 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):  2.45E-007 Pa (1.84E-009 mm Hg)
  Log Koa (Koawin est  ): 17.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.2 
       Octanol/air (Koa) model:  4.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.2200 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.587E+005
      Log Koc:  5.819 

 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 = 1.000 (BCF = 10)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.584E+011  hours   (1.493E+010 days)
    Half-Life from Model Lake :  3.91E+012  hours   (1.629E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       1.32e-005       1.27         1000       
   Water     10.3            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  5.63            8.1e+003     0          
     Persistence Time: 1.95e+003 hr




                    

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