ChemSpider 2D Image | N-[3-(Butyrylamino)phenyl]-3,4,5-trimethoxybenzamide | C20H24N2O5

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

  • Molecular FormulaC20H24N2O5
  • Average mass372.415 Da
  • Monoisotopic mass372.168518 Da
  • ChemSpider ID4385143

More details:

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

Benzamide, 3,4,5-trimethoxy-N-[3-[(1-oxobutyl)amino]phenyl]- [ACD/Index Name]
N-[3-(Butyrylamino)phenyl]-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
N-[3-(Butyrylamino)phenyl]-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-[3-(Butyrylamino)phényl]-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
532422-22-3 [RN]
AC1NQ30Z
AGN-PC-0LOL6E
AKOS000474384
AP-970/12435481
MCULE-4006573714
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04681905 [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: 522.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.7±30.1 °C
    Index of Refraction: 1.597
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.51
    ACD/KOC (pH 5.5): 624.85
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.51
    ACD/KOC (pH 7.4): 624.85
    Polar Surface Area: 86 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 306.4±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  49.18
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.607E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -13.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3863
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0934  (months      )
   Biowin4 (Primary Survey Model) :   3.9526  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5929
   Biowin6 (MITI Non-Linear Model):   0.3040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6045
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 15.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  1.48E+003 
   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 = 172.6971 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 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    :  2947
      Log Koc:  3.469 

 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 = 1.071 (BCF = 11.77)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.397E+012  hours   (5.819E+010 days)
    Half-Life from Model Lake : 1.524E+013  hours   (6.348E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       6.56e-005       1.49         1000       
   Water     17.5            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

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