ChemSpider 2D Image | N-{2-[(3,4,5-Trimethoxybenzoyl)amino]ethyl}isonicotinamide | C18H21N3O5

N-{2-[(3,4,5-Trimethoxybenzoyl)amino]ethyl}isonicotinamide

  • Molecular FormulaC18H21N3O5
  • Average mass359.376 Da
  • Monoisotopic mass359.148132 Da
  • ChemSpider ID1538991

More details:

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

4-Pyridinecarboxamide, N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]- [ACD/Index Name]
N-{2-[(3,4,5-Trimethoxybenzoyl)amino]ethyl}isonicotinamid [German] [ACD/IUPAC Name]
N-{2-[(3,4,5-Trimethoxybenzoyl)amino]ethyl}isonicotinamide [ACD/IUPAC Name]
N-{2-[(3,4,5-Triméthoxybenzoyl)amino]éthyl}isonicotinamide [French] [ACD/IUPAC Name]
3,4,5-trimethoxy-N-{2-[(pyridin-4-yl)formamido]ethyl}benzamide
313981-96-3 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
N-(2-{[(3,4,5-trimethoxyphenyl)carbonyl]amino}ethyl)pyridine-4-carboxamide
N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]pyridine-4-carboxamide
QPMXECGOIDAGPU-UHFFFAOYSA-N

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

ZINC02445984 [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: 571.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.3±30.1 °C
    Index of Refraction: 1.560
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: -0.32
    ACD/LogD (pH 5.5): 0.47
    ACD/BCF (pH 5.5): 1.35
    ACD/KOC (pH 5.5): 43.03
    ACD/LogD (pH 7.4): 0.48
    ACD/BCF (pH 7.4): 1.36
    ACD/KOC (pH 7.4): 43.36
    Polar Surface Area: 99 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 296.3±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-013  (Modified Grain method)
    Subcooled liquid VP: 1.71E-010 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):  2529
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17930 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -17.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2379
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9080  (months      )
   Biowin4 (Primary Survey Model) :   3.9527  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5978
   Biowin6 (MITI Non-Linear Model):   0.2827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1161
 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):  2.28E-008 Pa (1.71E-010 mm Hg)
  Log Koa (Koawin est  ): 17.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  132 
       Octanol/air (Koa) model:  8.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.7153 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2446
      Log Koc:  3.388 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.065E+015  hours   (2.527E+014 days)
    Half-Life from Model Lake : 6.616E+016  hours   (2.757E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.84e-008       2.34         1000       
   Water     47.8            1.44e+003    1000       
   Soil      52.1            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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