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Search term: MF = 'C_{18}H_{19}NO_{4}'

ChemSpider 2D Image | 2-(2-Ethoxy-4-formylphenoxy)-N-(3-methylphenyl)acetamide | C18H19NO4

2-(2-Ethoxy-4-formylphenoxy)-N-(3-methylphenyl)acetamide

  • Molecular FormulaC18H19NO4
  • Average mass313.348 Da
  • Monoisotopic mass313.131409 Da
  • ChemSpider ID677210

More details:






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

2-(2-Ethoxy-4-formylphenoxy)-N-(3-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(2-Ethoxy-4-formylphenoxy)-N-(3-methylphenyl)acetamide [ACD/IUPAC Name]
2-(2-Éthoxy-4-formylphénoxy)-N-(3-méthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2-ethoxy-4-formylphenoxy)-N-(3-methylphenyl)- [ACD/Index Name]
[247592-66-1]
2-(2-ethoxy-4-formylphenoxy)-N-(m-tolyl)acetamide
2-(2-ethoxy-4-formyl-phenoxy)-N-(m-tolyl)acetamide
2-(2-Ethoxy-4-formyl-phenoxy)-N-m-tolyl-acetamide
247592-66-1 [RN]

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

BAS 01157915 [DBID]
MFCD01860807 [DBID]
ZINC00261755 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 542.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.8±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 89.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.92
ACD/KOC (pH 5.5): 986.30
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.92
ACD/KOC (pH 7.4): 986.31
Polar Surface Area: 65 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 259.4±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-010  (Modified Grain method)
    Subcooled liquid VP: 4.9E-008 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):  21
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.489 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -11.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4116
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2837  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8834  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9066
   Biowin6 (MITI Non-Linear Model):   0.8558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3206
 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):  6.53E-006 Pa (4.9E-008 mm Hg)
  Log Koa (Koawin est  ): 14.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.459 
       Octanol/air (Koa) model:  208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.3100 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  288.7
      Log Koc:  2.460 

 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 = 1.724 (BCF = 52.98)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.54E+010  hours   (1.058E+009 days)
    Half-Life from Model Lake : 2.771E+011  hours   (1.155E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       7.97e-006       3.7          1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.395           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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