ChemSpider 2D Image | Methyl 2-(dodecylideneamino)benzoate | C20H31NO2

Methyl 2-(dodecylideneamino)benzoate

  • Molecular FormulaC20H31NO2
  • Average mass317.466 Da
  • Monoisotopic mass317.235474 Da
  • ChemSpider ID95627

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-Dodécylidèneamino]benzoate de méthyle [French] [ACD/IUPAC Name]
67924-14-5 [RN]
Benzoic acid, 2-(dodecylideneamino)-, methyl ester [ACD/Index Name]
Benzoic acid, 2-[(1E)-dodecylideneamino]-, methyl ester [ACD/Index Name]
Methyl 2-(dodecylideneamino)benzoate [ACD/IUPAC Name]
Methyl 2-[(E)-dodecylideneamino]benzoate [ACD/IUPAC Name]
Methyl-2-[(E)-dodecylidenamino]benzoat [German] [ACD/IUPAC Name]
68568-81-0 [RN]
Methyl2-(dodecylideneamino)benzoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 440.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 153.8±20.9 °C
Index of Refraction: 1.495
Molar Refractivity: 97.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.02
ACD/LogD (pH 5.5): 7.84
ACD/BCF (pH 5.5): 526251.44
ACD/KOC (pH 5.5): 426469.59
ACD/LogD (pH 7.4): 7.86
ACD/BCF (pH 7.4): 556163.56
ACD/KOC (pH 7.4): 450710.09
Polar Surface Area: 39 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 33.6±7.0 dyne/cm
Molar Volume: 332.8±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-006  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  0.01731
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05778 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 :   1.77E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.789E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -2.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8790
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9361  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8877  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5886
   Biowin6 (MITI Non-Linear Model):   0.6274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2434
 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):  0.00175 Pa (1.31E-005 mm Hg)
  Log Koa (Koawin est  ): 8.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00172 
       Octanol/air (Koa) model:  0.000182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0584 
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  0.0143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1104 E-12 cm3/molecule-sec
      Half-Life =     0.625 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.081E+005
      Log Koc:  5.318 

 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 = 2.983 (BCF = 961.2)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.000177 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.712  hours
    Half-Life from Model Lake :      233.5  hours   (9.731 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.513           15           1000       
   Water     4.5             360          1000       
   Soil      31              720          1000       
   Sediment  64              3.24e+003    0          
     Persistence Time: 1.15e+003 hr

Click to predict properties on the Chemicalize site


Advertisement