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ChemSpider 2D Image | MFCD00408208 | C19H17NO2

MFCD00408208

  • Molecular FormulaC19H17NO2
  • Average mass291.344 Da
  • Monoisotopic mass291.125916 Da
  • ChemSpider ID12998377

  • Double-bond stereo - Double-bond stereo

More details:

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

1-((E)-{[4-(2-hydroxyethyl)phenyl]imino}methyl)-2-naphthol
1-[(E)-{[4-(2-Hydroxyethyl)phenyl]imino}methyl]-2-naphthol [ACD/IUPAC Name]
1-[(E)-{[4-(2-Hydroxyethyl)phenyl]imino}methyl]-2-naphthol [German] [ACD/IUPAC Name]
1-[(E)-{[4-(2-Hydroxyéthyl)phényl]imino}méthyl]-2-naphtol [French] [ACD/IUPAC Name]
2-Naphthalenol, 1-[(E)-[[4-(2-hydroxyethyl)phenyl]imino]methyl]- [ACD/Index Name]
MFCD00408208
1-((4-(2-HYDROXY-ETHYL)-PHENYLIMINO)-METHYL)-NAPHTHALEN-2-OL
1-({[4-(2-hydroxyethyl)phenyl]imino}methyl)-2-naphthol [ACD/IUPAC Name]
1-[(1E)-{[4-(2-HYDROXYETHYL)PHENYL]IMINO}METHYL]NAPHTHALEN-2-OL

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

Density: 1.2±0.1 g/cm3
Boiling Point: 525.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 353.1±16.6 °C
Index of Refraction: 1.608
Molar Refractivity: 87.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 236.22
ACD/KOC (pH 5.5): 1735.70
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 213.34
ACD/KOC (pH 7.4): 1567.63
Polar Surface Area: 53 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 252.2±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-011  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  56.93
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  267.91 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 :   5.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.663E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -11.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9381
   Biowin2 (Non-Linear Model)     :   0.8138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1369
   Biowin6 (MITI Non-Linear Model):   0.0676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0326
 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):  1.84E-007 Pa (1.38E-009 mm Hg)
  Log Koa (Koawin est  ): 15.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.3 
       Octanol/air (Koa) model:  330 
   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 = 137.8987 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.815E+004
      Log Koc:  4.833 

 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 = 1.323 (BCF = 21.01)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.864E+010  hours   (7.769E+008 days)
    Half-Life from Model Lake : 2.034E+011  hours   (8.475E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.000326        1.86         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.788           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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