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ChemSpider 2D Image | 2,4-Bis[(3,4,5-trihydroxybenzoyl)amino]butanoic acid | C18H18N2O10

2,4-Bis[(3,4,5-trihydroxybenzoyl)amino]butanoic acid

  • Molecular FormulaC18H18N2O10
  • Average mass422.343 Da
  • Monoisotopic mass422.096130 Da
  • ChemSpider ID13099490

More details:

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

2,4-Bis[(3,4,5-trihydroxybenzoyl)amino]butanoic acid [ACD/IUPAC Name]
2,4-Bis[(3,4,5-trihydroxybenzoyl)amino]butansäure [German] [ACD/IUPAC Name]
Acide 2,4-bis[(3,4,5-trihydroxybenzoyl)amino]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2,4-bis[(3,4,5-trihydroxybenzoyl)amino]- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 791.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.7±3.0 kJ/mol
Flash Point: 432.2±32.9 °C
Index of Refraction: 1.731
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.27
ACD/LogD (pH 5.5): -2.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 217 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 104.2±3.0 dyne/cm
Molar Volume: 249.6±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  805.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-023  (Modified Grain method)
    Subcooled liquid VP: 2.46E-019 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):  745.7
       log Kow used: -0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2471e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-040  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.577E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -38.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  37.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7343
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8603  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2730  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3565
   Biowin6 (MITI Non-Linear Model):   0.0698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1242
 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):  3.28E-017 Pa (2.46E-019 mm Hg)
  Log Koa (Koawin est  ): 37.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E+010 
       Octanol/air (Koa) model:  1.78E+025 
   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 = 225.8208 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4687
      Log Koc:  3.671 

 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: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-040 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.12E+036  hours   (2.967E+035 days)
    Half-Life from Model Lake : 7.767E+037  hours   (3.236E+036 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       4.56e-020       1.14         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

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