ChemSpider 2D Image | Methyl 2-(decylideneamino)benzoate | C18H27NO2

Methyl 2-(decylideneamino)benzoate

  • Molecular FormulaC18H27NO2
  • Average mass289.413 Da
  • Monoisotopic mass289.204193 Da
  • ChemSpider ID95428

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-Décylidèneamino]benzoate de méthyle [French] [ACD/IUPAC Name]
67874-67-3 [RN]
Benzoic acid, 2-(decylideneamino)-, methyl ester [ACD/Index Name]
Benzoic acid, 2-(n-decylidene)amino-, methyl ester
Benzoic acid, 2-[(1E)-decylideneamino]-, methyl ester [ACD/Index Name]
Methyl 2-(decylideneamino)benzoate [ACD/IUPAC Name]
Methyl 2-[(E)-decylideneamino]benzoate [ACD/IUPAC Name]
Methyl-2-[(E)-decylidenamino]benzoat [German] [ACD/IUPAC Name]
Decanal / methylanthranilate (Schiff Base)
Methyl2-(decylideneamino)benzoate
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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: 413.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 153.1±20.9 °C
Index of Refraction: 1.496
Molar Refractivity: 87.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 6.89
ACD/BCF (pH 5.5): 100536.69
ACD/KOC (pH 5.5): 130352.38
ACD/LogD (pH 7.4): 6.92
ACD/BCF (pH 7.4): 106430.41
ACD/KOC (pH 7.4): 137993.98
Polar Surface Area: 39 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 33.7±7.0 dyne/cm
Molar Volume: 300.6±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-006  (Modified Grain method)
    Subcooled liquid VP: 4.73E-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):  0.1742
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62465 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 :   1.01E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.930E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -2.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8924
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9981  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9282  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5732
   Biowin6 (MITI Non-Linear Model):   0.6159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1914
 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):  0.00631 Pa (4.73E-005 mm Hg)
  Log Koa (Koawin est  ): 8.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000476 
       Octanol/air (Koa) model:  3.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0169 
       Mackay model           :  0.0367 
       Octanol/air (Koa) model:  0.00267 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2843 E-12 cm3/molecule-sec
      Half-Life =     0.749 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.117E+004
      Log Koc:  4.787 

 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 = 2.726 (BCF = 532.7)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  0.000101 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       11.6  hours
    Half-Life from Model Lake :      269.2  hours   (11.22 days)

 Removal In Wastewater Treatment:
    Total removal:              90.77  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.83  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.949           18           1000       
   Water     9.19            360          1000       
   Soil      44.2            720          1000       
   Sediment  45.6            3.24e+003    0          
     Persistence Time: 792 hr

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