ChemSpider 2D Image | N-[2-(Dimethylcarbamoyl)phenyl]-3,4,5-trimethoxybenzamide | C19H22N2O5

N-[2-(Dimethylcarbamoyl)phenyl]-3,4,5-trimethoxybenzamide

  • Molecular FormulaC19H22N2O5
  • Average mass358.388 Da
  • Monoisotopic mass358.152863 Da
  • ChemSpider ID4123913

More details:

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

Benzamide, N-[2-[(dimethylamino)carbonyl]phenyl]-3,4,5-trimethoxy- [ACD/Index Name]
N-[2-(Dimethylcarbamoyl)phenyl]-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
N-[2-(Dimethylcarbamoyl)phenyl]-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-[2-(Diméthylcarbamoyl)phényl]-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
815613-95-7 [RN]
AC1NKRU6
AGN-PC-0LJU6V
AKOS000499621
ARONIS010853
LIBNYMQILJKALZ-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43341729 [DBID]
ZINC06702294 [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: 486.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 247.8±28.7 °C
    Index of Refraction: 1.586
    Molar Refractivity: 99.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.57
    ACD/KOC (pH 5.5): 354.23
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.57
    ACD/KOC (pH 7.4): 354.23
    Polar Surface Area: 77 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 295.6±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-011  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  253.6
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.957E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -13.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3930
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1244  (months      )
   Biowin4 (Primary Survey Model) :   3.9729  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5362
   Biowin6 (MITI Non-Linear Model):   0.2204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7361
 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):  3.51E-007 Pa (2.63E-009 mm Hg)
  Log Koa (Koawin est  ): 15.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56 
       Octanol/air (Koa) model:  281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.3917 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  328.5
      Log Koc:  2.516 

 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 = 0.506 (BCF = 3.203)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.396E+012  hours   (5.817E+010 days)
    Half-Life from Model Lake : 1.523E+013  hours   (6.345E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       3.64e-006       2.21         1000       
   Water     33.1            1.44e+003    1000       
   Soil      66.9            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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