ChemSpider 2D Image | Methyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate | C19H21NO3

Methyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate

  • Molecular FormulaC19H21NO3
  • Average mass311.375 Da
  • Monoisotopic mass311.152130 Da
  • ChemSpider ID2298761
  • Double-bond stereo - Double-bond stereo


More details:






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

111753-62-9 [RN]
2-{(E)-[3-(4-Méthoxyphényl)-2-méthylpropylidène]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-((3-(4-methoxyphenyl)-2-methylpropylidene)amino)-, methyl ester
Benzoic acid, 2-[[(1E)-3-(4-methoxyphenyl)-2-methylpropylidene]amino]-, methyl ester [ACD/Index Name]
Methyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate
Methyl 2-{(E)-[3-(4-methoxyphenyl)-2-methylpropylidene]amino}benzoate [ACD/IUPAC Name]
Methyl-2-{(E)-[3-(4-methoxyphenyl)-2-methylpropyliden]amino}benzoat [German] [ACD/IUPAC Name]
BENZOIC ACID 2-[[3-(4-METHOXYPHENYL)-2-METHYLPROPYLIDENE]AMINO]- METHYL ESTER
Benzoic acid 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]-, methyl ester
Benzoic acid,2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]-, methyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 465.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 190.1±23.2 °C
Index of Refraction: 1.533
Molar Refractivity: 91.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2025.43
ACD/KOC (pH 5.5): 8043.97
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2073.47
ACD/KOC (pH 7.4): 8234.76
Polar Surface Area: 48 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 36.0±7.0 dyne/cm
Molar Volume: 293.8±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-007  (Modified Grain method)
    Subcooled liquid VP: 8.36E-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):  1.461
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.246 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 :   8.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.716E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -5.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9601
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5183  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2347
   Biowin6 (MITI Non-Linear Model):   0.1193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2697
 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):  0.00111 Pa (8.36E-006 mm Hg)
  Log Koa (Koawin est  ): 9.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00269 
       Octanol/air (Koa) model:  0.00226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0886 
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  0.153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3563 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.907E+004
      Log Koc:  4.592 

 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 = 2.778 (BCF = 600.2)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.177E+004  hours   (490.4 days)
    Half-Life from Model Lake : 1.285E+005  hours   (5356 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.184           7.47         1000       
   Water     13.5            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  10.6            8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

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