ChemSpider 2D Image | Methyl 2-[(2-benzylideneheptylidene)amino]benzoate | C22H25NO2

Methyl 2-[(2-benzylideneheptylidene)amino]benzoate

  • Molecular FormulaC22H25NO2
  • Average mass335.439 Da
  • Monoisotopic mass335.188538 Da
  • ChemSpider ID4939866

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{(E)-[(2E)-2-Benzylidèneheptylidène]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Anthranilic acid, N-(2-benzylideneheptylidene)-, methyl ester
Benzoic acid, 2-((2-(phenylmethylene)heptylidene)amino)-, methyl ester
Benzoic acid, 2-[[(1E,2E)-2-(phenylmethylene)heptylidene]amino]-, methyl ester [ACD/Index Name]
Benzoic acid, 2-[[2- (phenylmethylene)heptylidene]amino]-, methyl ester
Benzoic acid, 2-[[2-(phenylmethylene)heptylidene]amino]-, methyl ester [ACD/Index Name]
Methyl 2-[(2-benzylideneheptylidene)amino]benzoate [ACD/IUPAC Name]
Methyl 2-{(E)-[(2E)-2-benzylideneheptylidene]amino}benzoate [ACD/IUPAC Name]
Methyl 2-{[2-(phenylmethylene)heptylidene]amino}benzoate
Methyl-2-{(E)-[(2E)-2-benzylidenheptyliden]amino}benzoat [German] [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 486.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 184.1±23.2 °C
Index of Refraction: 1.529
Molar Refractivity: 103.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.12
ACD/LogD (pH 5.5): 7.23
ACD/BCF (pH 5.5): 184553.53
ACD/KOC (pH 5.5): 204137.45
ACD/LogD (pH 7.4): 7.24
ACD/BCF (pH 7.4): 186249.59
ACD/KOC (pH 7.4): 206013.52
Polar Surface Area: 39 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 36.0±7.0 dyne/cm
Molar Volume: 336.4±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-008  (Modified Grain method)
    Subcooled liquid VP: 1.53E-006 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):  0.03063
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.373E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -4.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9985
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9184  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8667  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2859
   Biowin6 (MITI Non-Linear Model):   0.1251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2450
 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):  0.000204 Pa (1.53E-006 mm Hg)
  Log Koa (Koawin est  ): 10.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.00557 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.347 
       Mackay model           :  0.541 
       Octanol/air (Koa) model:  0.308 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.6549 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.328 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.654E+005
      Log Koc:  5.823 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.163 (BCF = 1.455e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      478.5  hours   (19.94 days)
    Half-Life from Model Lake :       5373  hours   (223.9 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.0125          0.278        1000       
   Water     5.8             360          1000       
   Soil      32.7            720          1000       
   Sediment  61.5            3.24e+003    0          
     Persistence Time: 1.06e+003 hr

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