ChemSpider 2D Image | 4-[(3,4,5-Trimethoxybenzoyl)amino]butanoic acid | C14H19NO6

4-[(3,4,5-Trimethoxybenzoyl)amino]butanoic acid

  • Molecular FormulaC14H19NO6
  • Average mass297.304 Da
  • Monoisotopic mass297.121246 Da
  • ChemSpider ID1361763

More details:

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

4-[(3,4,5-Trimethoxybenzoyl)amino]butanoic acid [ACD/IUPAC Name]
4-[(3,4,5-Trimethoxybenzoyl)amino]butansäure [German] [ACD/IUPAC Name]
Acide 4-[(3,4,5-triméthoxybenzoyl)amino]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(3,4,5-trimethoxybenzoyl)amino]- [ACD/Index Name]
32407-13-9 [RN]
4-(3,4,5-Trimethoxybenzamido)butanoic acid
4-[(3,4,5-trimethoxyphenyl)carbonylamino]butanoic acid
4-[(3,4,5-trimethoxyphenyl)formamido]butanoic acid
4-{[(3,4,5-trimethoxyphenyl)carbonyl]amino}butanoic acid
AC1LVV0J
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 453.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 227.9±28.7 °C
    Index of Refraction: 1.525
    Molar Refractivity: 75.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.01
    ACD/LogD (pH 5.5): -0.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.30
    ACD/LogD (pH 7.4): -2.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 94 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 245.9±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-010  (Modified Grain method)
    Subcooled liquid VP: 7.56E-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):  1960
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2702.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.906E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -15.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2846
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6782  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2412  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8870
   Biowin6 (MITI Non-Linear Model):   0.8203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6374
 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):  1.01E-005 Pa (7.56E-008 mm Hg)
  Log Koa (Koawin est  ): 16.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.298 
       Octanol/air (Koa) model:  4.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.9625 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.24
      Log Koc:  1.594 

 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: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.648E+013  hours   (3.187E+012 days)
    Half-Life from Model Lake : 8.343E+014  hours   (3.476E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.89e-009       2.52         1000       
   Water     41.2            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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