ChemSpider 2D Image | MFCD00705641 | C18H21NO5

MFCD00705641

  • Molecular FormulaC18H21NO5
  • Average mass331.363 Da
  • Monoisotopic mass331.141968 Da
  • ChemSpider ID603603

More details:






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

Benzamide, N-(2-ethoxyphenyl)-3,4,5-trimethoxy- [ACD/Index Name]
MFCD00705641
N-(2-Ethoxyphenyl)-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
N-(2-Ethoxyphenyl)-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-(2-ETHOXY-PHENYL)-3,4,5-TRIMETHOXY-BENZAMIDE
N-(2-Éthoxyphényl)-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
3940-79-2 [RN]
AC1LEUTV
AGN-PC-0JV0T3
AKOS001485100
More...

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

AE-641/10446020 [DBID]
EU-0035390 [DBID]
ZINC00064369 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 423.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.1±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.46
ACD/KOC (pH 5.5): 847.21
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.46
ACD/KOC (pH 7.4): 847.20
Polar Surface Area: 66 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 280.8±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-010  (Modified Grain method)
    Subcooled liquid VP: 6.67E-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):  102
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.505E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -12.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3276
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1802  (months      )
   Biowin4 (Primary Survey Model) :   3.8836  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7342
   Biowin6 (MITI Non-Linear Model):   0.5900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1154
 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):  8.89E-006 Pa (6.67E-008 mm Hg)
  Log Koa (Koawin est  ): 14.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.337 
       Octanol/air (Koa) model:  50.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.3803 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3535
      Log Koc:  3.548 

 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 = 1.009 (BCF = 10.21)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.356E+010  hours   (2.232E+009 days)
    Half-Life from Model Lake : 5.843E+011  hours   (2.434E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       2.45e-006       2.41         1000       
   Water     18.8            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.1             1.3e+004     0          
     Persistence Time: 2.11e+003 hr




                    

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