ChemSpider 2D Image | 7S023Y0W20 | C17H18N2O2

7S023Y0W20

  • Molecular FormulaC17H18N2O2
  • Average mass282.337 Da
  • Monoisotopic mass282.136841 Da
  • ChemSpider ID10296917
  • Double-bond stereo - Double-bond stereo


More details:






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

2-((E)-[((e)-2-([(e)-(2-hydroxyphenyl)methylidene]amino)-1-methylethyl)imino]methyl)phenol
2,2'-{1,2-Propandiylbis[nitrilo(E)methylyliden]}diphenol [German] [ACD/IUPAC Name]
2,2'-{1,2-Propanediylbis[nitrilo(E)methylylidene]}diphenol [ACD/IUPAC Name]
2,2'-{1,2-Propanediylbis[nitrilo(E)méthylylidène]}diphénol [French] [ACD/IUPAC Name]
2,2'-{Propane-1,2-diylbis[nitrilo(E)methylylidene]}diphenol
7S023Y0W20
N,N'-Disalicylidene-1,2-propylenediamine
N,N'-DISALICYLIDENE-1,2-PROPYLENEDIAMINE, (R)-
N,N'-DISALICYLIDENE-1,2-PROPYLENEDIAMINE, (S)-
Phenol, 2,2'-[(1-methyl-1,2-ethanediyl)bis[nitrilo(E)methylidyne]]bis- [ACD/Index Name]
More...

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

Cuvan 80 [DBID]
NSC 67004 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 453.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 297.5±16.6 °C
Index of Refraction: 1.575
Molar Refractivity: 83.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 10.84
ACD/KOC (pH 5.5): 86.67
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 19.27
ACD/KOC (pH 7.4): 154.14
Polar Surface Area: 65 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 252.4±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-009  (Modified Grain method)
    Subcooled liquid VP: 8.63E-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):  418.4
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.793 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 :   3.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.125E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -11.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8447
   Biowin2 (Non-Linear Model)     :   0.6935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0460
   Biowin6 (MITI Non-Linear Model):   0.0566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0808
 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):  1.15E-005 Pa (8.63E-008 mm Hg)
  Log Koa (Koawin est  ): 14.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.261 
       Octanol/air (Koa) model:  50.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.0726 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.067E+006
      Log Koc:  6.028 

 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 = 1.238 (BCF = 17.31)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.478E+010  hours   (1.033E+009 days)
    Half-Life from Model Lake : 2.703E+011  hours   (1.126E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       4.16e-006       2.91         1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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