ChemSpider 2D Image | 4-Oxo-4-[(3,4,5-trimethoxyphenyl)amino]butanoic acid | C13H17NO6

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

  • Molecular FormulaC13H17NO6
  • Average mass283.277 Da
  • Monoisotopic mass283.105591 Da
  • ChemSpider ID1132432

More details:

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

4-Oxo-4-[(3,4,5-trimethoxyphenyl)amino]butanoic acid [ACD/IUPAC Name]
4-Oxo-4-[(3,4,5-trimethoxyphenyl)amino]butansäure [German] [ACD/IUPAC Name]
Acide 4-oxo-4-[(3,4,5-triméthoxyphényl)amino]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-4-[(3,4,5-trimethoxyphenyl)amino]- [ACD/Index Name]
4-OXO-4-(3,4,5-TRIMETHOXYANILINO)BUTANOIC ACID

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

BIM-0036843.P001 [DBID]
CBMicro_037041 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 509.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 261.9±30.1 °C
Index of Refraction: 1.556
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.04
ACD/LogD (pH 7.4): -1.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 94 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 222.2±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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-009  (Modified Grain method)
    Subcooled liquid VP: 1.48E-007 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):  7617
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4355.2 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 :   1.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -15.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2913
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7092  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2614  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8794
   Biowin6 (MITI Non-Linear Model):   0.8166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6114
 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):  1.97E-005 Pa (1.48E-007 mm Hg)
  Log Koa (Koawin est  ): 15.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.152 
       Octanol/air (Koa) model:  1.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.846 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.6024 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.885 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.35
      Log Koc:  1.055 

 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: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.821E+013  hours   (3.259E+012 days)
    Half-Life from Model Lake : 8.532E+014  hours   (3.555E+013 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       1.54e-009       1.24         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr

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