ChemSpider 2D Image | 3,4,5-Trimethoxy-N-[4-(pentyloxy)phenyl]benzamide | C21H27NO5

3,4,5-Trimethoxy-N-[4-(pentyloxy)phenyl]benzamide

  • Molecular FormulaC21H27NO5
  • Average mass373.443 Da
  • Monoisotopic mass373.188934 Da
  • ChemSpider ID1278624

More details:

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

3,4,5-Trimethoxy-N-[4-(pentyloxy)phenyl]benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-[4-(pentyloxy)phenyl]benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-[4-(pentyloxy)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-trimethoxy-N-[4-(pentyloxy)phenyl]- [ACD/Index Name]
299955-68-3 [RN]
3,4,5-trimethoxy-N-(4-pentoxyphenyl)benzamide
MFCD00361509
N-(4-pentyloxyphenyl)(3,4,5-trimethoxyphenyl)carboxamide

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

A0501/0023260 [DBID]
ZINC01781033 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 464.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.8±28.7 °C
    Index of Refraction: 1.555
    Molar Refractivity: 106.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 708.29
    ACD/KOC (pH 5.5): 3817.52
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 708.28
    ACD/KOC (pH 7.4): 3817.47
    Polar Surface Area: 66 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 330.3±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-011  (Modified Grain method)
    Subcooled liquid VP: 8.78E-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):  1.034
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.284E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -11.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4160
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3855  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0919  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7573
   Biowin6 (MITI Non-Linear Model):   0.6077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1244
 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):  1.17E-006 Pa (8.78E-009 mm Hg)
  Log Koa (Koawin est  ): 15.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56 
       Octanol/air (Koa) model:  2.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.9647 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.173E+004
      Log Koc:  4.337 

 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 = 2.577 (BCF = 377.8)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.433E+010  hours   (1.014E+009 days)
    Half-Life from Model Lake : 2.654E+011  hours   (1.106E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       4.88e-005       2.25         1000       
   Water     10.5            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.55            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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