ChemSpider 2D Image | 4-[(E)-(1-Naphthylimino)methyl]benzoic acid | C18H13NO2

4-[(E)-(1-Naphthylimino)methyl]benzoic acid

  • Molecular FormulaC18H13NO2
  • Average mass275.301 Da
  • Monoisotopic mass275.094635 Da
  • ChemSpider ID711202

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-(1-Naphthylimino)methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(E)-(1-Naphthylimino)methyl]benzoic acid [ACD/IUPAC Name]
Acide 4-[(E)-(1-naphtylimino)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(E)-(1-naphthalenylimino)methyl]- [ACD/Index Name]
(E)-4-((naphthalen-1-ylimino)methyl)benzoic acid
330441-39-9 [RN]
4-(Naphthalen-1-yliminomethyl)benzoic acid
4-[(1E)-(NAPHTHALEN-1-YLIMINO)METHYL]BENZOIC ACID
4-[(1E)-[(NAPHTHALEN-1-YL)IMINO]METHYL]BENZOIC ACID
4-[(1-Naphthylimino)methyl]benzoic acid [ACD/IUPAC Name]

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

AG-690/10531060 [DBID]
BAS 00427579 [DBID]
BIM-0022411.P001 [DBID]
CBMicro_022401 [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: 497.9±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 254.9±24.0 °C
    Index of Refraction: 1.617
    Molar Refractivity: 82.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 84.86
    ACD/KOC (pH 5.5): 277.33
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 3.98
    ACD/KOC (pH 7.4): 12.99
    Polar Surface Area: 50 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 236.1±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-008  (Modified Grain method)
    Subcooled liquid VP: 4.29E-007 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):  3.931
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.253 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -8.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7933
   Biowin2 (Non-Linear Model)     :   0.8208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6786  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3507
   Biowin6 (MITI Non-Linear Model):   0.1989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0850
 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):  5.72E-005 Pa (4.29E-007 mm Hg)
  Log Koa (Koawin est  ): 12.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0524 
       Octanol/air (Koa) model:  0.566 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.655 
       Mackay model           :  0.808 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8677 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.068E+004
      Log Koc:  4.316 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.033E+006  hours   (2.097E+005 days)
    Half-Life from Model Lake : 5.491E+007  hours   (2.288E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.00469         9.21         1000       
   Water     10.6            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.59            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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