ChemSpider 2D Image | MFCD00088894 | C20H17NO3

MFCD00088894

  • Molecular FormulaC20H17NO3
  • Average mass319.354 Da
  • Monoisotopic mass319.120850 Da
  • ChemSpider ID12624691

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(E)-[(2-Hydroxy-1-naphtyl)méthylène]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
743-91-9 [RN]
Benzoic acid, 4-[[(1E)-(2-hydroxy-1-naphthalenyl)methylene]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-(((2-hydroxynaphthalen-1-yl)methylene)amino)benzoate
Ethyl 4-{(E)-[(2-hydroxy-1-naphthyl)methylene]amino}benzoate [ACD/IUPAC Name]
Ethyl 4-{[(E)-(2-hydroxy-1-naphthyl)methylene]amino}benzoate
Ethyl-4-{(E)-[(2-hydroxy-1-naphthyl)methylen]amino}benzoat [German] [ACD/IUPAC Name]
MFCD00088894
(E)-ethyl 4-(((2-hydroxynaphthalen-1-yl)methylene)amino)benzoate
4-(ETHOXYCARBONYL)-N-(2-HYDROXY-1-NAPHTHYLMETHYLENE)ANILINE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 523.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 270.6±25.9 °C
    Index of Refraction: 1.595
    Molar Refractivity: 93.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1713.74
    ACD/KOC (pH 5.5): 7178.30
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1479.53
    ACD/KOC (pH 7.4): 6197.27
    Polar Surface Area: 59 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 43.9±7.0 dyne/cm
    Molar Volume: 273.9±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-010  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  8.881
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.211 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.891E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -9.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8855
   Biowin2 (Non-Linear Model)     :   0.9696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2923
   Biowin6 (MITI Non-Linear Model):   0.1363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1139
 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):  4.08E-006 Pa (3.06E-008 mm Hg)
  Log Koa (Koawin est  ): 13.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.735 
       Octanol/air (Koa) model:  11.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.4192 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.373E+005
      Log Koc:  5.528 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.823E-004  L/mol-sec
  Kb Half-Life at pH 8:      32.188  years  
  Kb Half-Life at pH 7:     321.879  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.552 (BCF = 356.5)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.224E+008  hours   (5.099E+006 days)
    Half-Life from Model Lake : 1.335E+009  hours   (5.562E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.0022          1.98         1000       
   Water     10.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  4.24            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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