ChemSpider 2D Image | N-(2-Ethyl-4-iodophenyl)-3,4,5-trimethoxybenzamide | C18H20INO4

N-(2-Ethyl-4-iodophenyl)-3,4,5-trimethoxybenzamide

  • Molecular FormulaC18H20INO4
  • Average mass441.260 Da
  • Monoisotopic mass441.043701 Da
  • ChemSpider ID4333277

More details:






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

Benzamide, N-(2-ethyl-4-iodophenyl)-3,4,5-trimethoxy- [ACD/Index Name]
N-(2-Ethyl-4-iodophenyl)-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-(2-Éthyl-4-iodophényl)-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
N-(2-Ethyl-4-iodphenyl)-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 455.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.3±28.7 °C
Index of Refraction: 1.617
Molar Refractivity: 103.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 632.38
ACD/KOC (pH 5.5): 3520.01
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 632.37
ACD/KOC (pH 7.4): 3519.95
Polar Surface Area: 57 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 295.2±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-011  (Modified Grain method)
    Subcooled liquid VP: 7.77E-009 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):  0.8664
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.987E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -11.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4394
   Biowin2 (Non-Linear Model)     :   0.0374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8757  (months      )
   Biowin4 (Primary Survey Model) :   3.4523  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2853
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1150
 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):  1.04E-006 Pa (7.77E-009 mm Hg)
  Log Koa (Koawin est  ): 15.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9 
       Octanol/air (Koa) model:  494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.0559 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.350 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3104
      Log Koc:  3.492 

 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 = 2.267 (BCF = 184.9)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.432E+010  hours   (5.966E+008 days)
    Half-Life from Model Lake : 1.562E+011  hours   (6.508E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       6.82e-005       2.7          1000       
   Water     8.69            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.8             1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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