ChemSpider 2D Image | Methyl 2-(nonylideneamino)benzoate | C17H25NO2

Methyl 2-(nonylideneamino)benzoate

  • Molecular FormulaC17H25NO2
  • Average mass275.386 Da
  • Monoisotopic mass275.188538 Da
  • ChemSpider ID145619
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(E)-Nonylidèneamino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(nonylideneamino)-, methyl ester [ACD/Index Name]
Benzoic acid, 2-[(1E)-nonylideneamino]-, methyl ester [ACD/Index Name]
Methyl 2-(nonylideneamino)benzoate [ACD/IUPAC Name]
Methyl 2-[(E)-nonylideneamino]benzoate [ACD/IUPAC Name]
Methyl-2-[(E)-nonylidenamino]benzoat [German] [ACD/IUPAC Name]
2-(Nonylideneamino)benzoic acid, methyl ester
72894-12-3 [RN]
94543-03-0 [RN]
Methyl2-(nonylideneamino)benzoate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 399.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 152.4±20.1 °C
Index of Refraction: 1.497
Molar Refractivity: 83.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33097.37
ACD/KOC (pH 5.5): 58800.50
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 35134.94
ACD/KOC (pH 7.4): 62420.42
Polar Surface Area: 39 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 33.7±7.0 dyne/cm
Molar Volume: 284.5±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-005  (Modified Grain method)
    Subcooled liquid VP: 8.95E-005 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):  0.5509
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0468 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 :   7.58E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -2.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8990
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0291  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9484  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5655
   Biowin6 (MITI Non-Linear Model):   0.6101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1654
 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):  0.0119 Pa (8.95E-005 mm Hg)
  Log Koa (Koawin est  ): 7.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000251 
       Octanol/air (Koa) model:  1.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.009 
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.00115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8713 E-12 cm3/molecule-sec
      Half-Life =     0.831 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.317E+004
      Log Koc:  4.521 

 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 = 2.348 (BCF = 223)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.51  hours
    Half-Life from Model Lake :      297.5  hours   (12.39 days)

 Removal In Wastewater Treatment:
    Total removal:              84.52  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.40  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.36            19.9         1000       
   Water     14              360          1000       
   Soil      56.9            720          1000       
   Sediment  27.7            3.24e+003    0          
     Persistence Time: 613 hr




                    

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