ChemSpider 2D Image | 4,5-DIMETHOXY-N-(2'-METHOXYPROPENOYL ANTHRANILATE) | C13H15NO5

4,5-DIMETHOXY-N-(2'-METHOXYPROPENOYL ANTHRANILATE)

  • Molecular FormulaC13H15NO5
  • Average mass265.262 Da
  • Monoisotopic mass265.095032 Da
  • ChemSpider ID3821231

More details:






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

2-Propenamide, N-(2-formyl-4,5-dimethoxyphenyl)-2-methoxy- [ACD/Index Name]
4,5-DIMETHOXY-N-(2'-METHOXYPROPENOYL ANTHRANILATE)
N-(2-Formyl-4,5-dimethoxyphenyl)-2-methoxyacrylamid [German] [ACD/IUPAC Name]
N-(2-Formyl-4,5-dimethoxyphenyl)-2-methoxyacrylamide [ACD/IUPAC Name]
N-(2-Formyl-4,5-diméthoxyphényl)-2-méthoxyacrylamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 465.8±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: 235.5±28.7 °C
Index of Refraction: 1.572
Molar Refractivity: 71.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.50
ACD/KOC (pH 5.5): 174.38
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.50
ACD/KOC (pH 7.4): 174.38
Polar Surface Area: 74 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 216.5±3.0 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) =  -0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  4.765e+004
       log Kow used: -0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24610 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.087E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.46  (KowWin est)
  Log Kaw used:  -12.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0325
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4562  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0116  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8830
   Biowin6 (MITI Non-Linear Model):   0.8008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0871
 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):  0.000264 Pa (1.98E-006 mm Hg)
  Log Koa (Koawin est  ): 11.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.291 
       Mackay model           :  0.476 
       Octanol/air (Koa) model:  0.899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.7646 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.726 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.384 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.099E+010  hours   (2.125E+009 days)
    Half-Life from Model Lake : 5.563E+011  hours   (2.318E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.01e-007       1.39         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr




                    

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