ChemSpider 2D Image | 5-{[3-(4-Aminophenyl)-3-oxopropanoyl]amino}isophthalic acid | C17H14N2O6

5-{[3-(4-Aminophenyl)-3-oxopropanoyl]amino}isophthalic acid

  • Molecular FormulaC17H14N2O6
  • Average mass342.303 Da
  • Monoisotopic mass342.085175 Da
  • ChemSpider ID695322

More details:

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

1,3-Benzenedicarboxylic acid, 5-[[3-(4-aminophenyl)-1,3-dioxopropyl]amino]- [ACD/Index Name]
5-{[3-(4-Aminophenyl)-3-oxopropanoyl]amino}isophthalic acid [ACD/IUPAC Name]
5-{[3-(4-Aminophenyl)-3-oxopropanoyl]amino}isophthalsäure [German] [ACD/IUPAC Name]
Acide 5-{[3-(4-aminophényl)-3-oxopropanoyl]amino}isophtalique [French] [ACD/IUPAC Name]
5-(3-(4-aminophenyl)-3-oxopropanamido)isophthalic acid
5-[[3-(4-aminophenyl)-3-oxopropanoyl]amino]benzene-1,3-dicarboxylic acid
5-[3-(4-Amino-phenyl)-3-oxo-propionylamino]-isophthalic acid
5-{[3-(4-aminophenyl)-3-oxopropanoyl]amino}benzene-1,3-dicarboxylic acid
74185-94-7 [RN]
AC1LGHRR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00004330 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 774.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 118.2±3.0 kJ/mol
    Flash Point: 422.1±32.9 °C
    Index of Refraction: 1.710
    Molar Refractivity: 88.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): -1.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 147 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 83.1±3.0 dyne/cm
    Molar Volume: 225.8±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-014  (Modified Grain method)
    Subcooled liquid VP: 1.08E-011 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):  215.6
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.879 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.074E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -23.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9215
   Biowin2 (Non-Linear Model)     :   0.9652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6413
   Biowin6 (MITI Non-Linear Model):   0.3311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5124
 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):  1.44E-009 Pa (1.08E-011 mm Hg)
  Log Koa (Koawin est  ): 25.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+003 
       Octanol/air (Koa) model:  2.93E+012 
   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 = 100.6191 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.276 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    :  193.9
      Log Koc:  2.288 

 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: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.18E+021  hours   (3.825E+020 days)
    Half-Life from Model Lake : 1.001E+023  hours   (4.173E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.96e-013       2.55         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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