ChemSpider 2D Image | Methyl 2-(octylideneamino)benzoate | C16H23NO2

Methyl 2-(octylideneamino)benzoate

  • Molecular FormulaC16H23NO2
  • Average mass261.359 Da
  • Monoisotopic mass261.172882 Da
  • ChemSpider ID95239
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(E)-Octylidèneamino]benzoate de méthyle [French] [ACD/IUPAC Name]
67801-44-9 [RN]
Benzoic acid, 2-(octylideneamino)-, methyl ester [ACD/Index Name]
Benzoic acid, 2-[(1E)-octylideneamino]-, methyl ester [ACD/Index Name]
Methyl 2-(octylideneamino)benzoate [ACD/IUPAC Name]
Methyl 2-[(E)-octylideneamino]benzoate [ACD/IUPAC Name]
Methyl-2-[(E)-octylidenamino]benzoat [German] [ACD/IUPAC Name]
68398-21-0 [RN]
Anthranilic acid, N-octylidene-, methyl ester (Schiff Base)

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

Density: 1.0±0.1 g/cm3
Boiling Point: 385.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 151.5±20.1 °C
Index of Refraction: 1.498
Molar Refractivity: 78.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 5.87
ACD/BCF (pH 5.5): 16688.48
ACD/KOC (pH 5.5): 35794.38
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18103.36
ACD/KOC (pH 7.4): 38829.08
Polar Surface Area: 39 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 33.7±7.0 dyne/cm
Molar Volume: 268.4±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000169 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):  1.737
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6895 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 :   5.71E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.563E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -2.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9057
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0601  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9687  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5578
   Biowin6 (MITI Non-Linear Model):   0.6042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1394
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0225 Pa (0.000169 mm Hg)
  Log Koa (Koawin est  ): 7.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  6.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00479 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.000495 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4582 E-12 cm3/molecule-sec
      Half-Life =     0.933 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.798E+004
      Log Koc:  4.255 

 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 = 2.970 (BCF = 933.7)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.23  hours
    Half-Life from Model Lake :      334.4  hours   (13.93 days)

 Removal In Wastewater Treatment:
    Total removal:              69.52  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.10  percent
    Total to Air:                0.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.75            22.4         1000       
   Water     18.4            360          1000       
   Soil      67.1            720          1000       
   Sediment  12.7            3.24e+003    0          
     Persistence Time: 518 hr




                    

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