ChemSpider 2D Image | MFCD01034310 | C18H21NO6

MFCD01034310

  • Molecular FormulaC18H21NO6
  • Average mass347.362 Da
  • Monoisotopic mass347.136902 Da
  • ChemSpider ID1418682

More details:

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

301157-78-8 [RN]
Benzamide, N-(2,4-dimethoxyphenyl)-3,4,5-trimethoxy- [ACD/Index Name]
MFCD01034310
N-(2,4-Dimethoxyphenyl)-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethoxyphenyl)-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-(2,4-Diméthoxyphényl)-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
AC1LY9NO
AGN-PC-0K9D38
AKOS002960472
MCULE-6560433250
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-548/11380344 [DBID]
ZINC02181324 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 447.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.3±28.7 °C
    Index of Refraction: 1.567
    Molar Refractivity: 94.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.79
    ACD/KOC (pH 5.5): 432.48
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.79
    ACD/KOC (pH 7.4): 432.45
    Polar Surface Area: 75 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 288.3±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-010  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  183.1
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.737E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -13.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4519
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0867  (months      )
   Biowin4 (Primary Survey Model) :   3.9376  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8246
   Biowin6 (MITI Non-Linear Model):   0.6670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2833
 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):  4.43E-006 Pa (3.32E-008 mm Hg)
  Log Koa (Koawin est  ): 15.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.1480 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5998
      Log Koc:  3.778 

 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 = 0.693 (BCF = 4.934)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.233E+012  hours   (5.138E+010 days)
    Half-Life from Model Lake : 1.345E+013  hours   (5.605E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       2.68e-007       1.26         1000       
   Water     27.5            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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