ChemSpider 2D Image | MFCD00009995 | C20H16N2O2

MFCD00009995

  • Molecular FormulaC20H16N2O2
  • Average mass316.353 Da
  • Monoisotopic mass316.121185 Da
  • ChemSpider ID10678300

  • Double-bond stereo - Double-bond stereo

More details:

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

{1,2-phenylenebis(nitrilomethylylidene)}diphenol
2,2'-{1,2-Phenylenbis[nitrilo(E)methylyliden]}diphenol [German] [ACD/IUPAC Name]
2,2'-{1,2-phenylenebis(nitrilomethylylidene)}diphenol
2,2'-{1,2-Phenylenebis[nitrilo(E)methylylidene]}diphenol [ACD/IUPAC Name]
2,2'-{1,2-Phénylènebis[nitrilo(E)méthylylidène]}diphénol [French] [ACD/IUPAC Name]
3946-91-6 [RN]
MFCD00009995
N,N′-bis(salicylidene)-1,2-phenylenediamine
N,N'-DISALICYLAL-1,2-PHENYLENEDIAMINE
Phenol, 2,2'-[1,2-phenylenebis[nitrilo(E)methylidyne]]bis- [ACD/Index Name]
More...

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

269492_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 563.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 381.8±18.0 °C
Index of Refraction: 1.612
Molar Refractivity: 94.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 480.35
ACD/KOC (pH 5.5): 2884.83
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 396.35
ACD/KOC (pH 7.4): 2380.36
Polar Surface Area: 65 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 273.0±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-011  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  42.39
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.08 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 :   1.95E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.583E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -12.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8286
   Biowin2 (Non-Linear Model)     :   0.5826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0215
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0815
 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):  2.73E-007 Pa (2.05E-009 mm Hg)
  Log Koa (Koawin est  ): 15.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  867 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.7168 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.497 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    :  7.316E+006
      Log Koc:  6.864 

 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 = 1.956 (BCF = 90.37)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.34E+010  hours   (2.225E+009 days)
    Half-Life from Model Lake : 5.826E+011  hours   (2.427E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       8.45e-005       3            1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.753           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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