ChemSpider 2D Image | N,N'-1,2-Phenylenebis(3,4,5-trihydroxybenzamide) | C20H16N2O8

N,N'-1,2-Phenylenebis(3,4,5-trihydroxybenzamide)

  • Molecular FormulaC20H16N2O8
  • Average mass412.350 Da
  • Monoisotopic mass412.090668 Da
  • ChemSpider ID8063545

More details:

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

Benzamide, N,N'-1,2-phenylenebis[3,4,5-trihydroxy- [ACD/Index Name]
N,N'-1,2-Phenylenbis(3,4,5-trihydroxybenzamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Phenylenebis(3,4,5-trihydroxybenzamide) [ACD/IUPAC Name]
N,N'-1,2-Phénylènebis(3,4,5-trihydroxybenzamide) [French] [ACD/IUPAC Name]
651302-04-4 [RN]
CHEMBL47027
N,N'-(1,2-Phenylene)bis(3,4,5-trihydroxybenzamide)
N-[2-(3,4,5-triihydroxy-benzoylamino)-phenyl]-3,4,5-trihydroxy-benzamide

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

Density: 1.7±0.1 g/cm3
Boiling Point: 671.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 359.7±31.5 °C
Index of Refraction: 1.855
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.57
ACD/KOC (pH 5.5): 147.67
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 3.92
ACD/KOC (pH 7.4): 76.40
Polar Surface Area: 180 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 113.8±3.0 dyne/cm
Molar Volume: 237.8±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  779.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-022  (Modified Grain method)
    Subcooled liquid VP: 1.65E-018 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):  1862
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-037  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -34.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  35.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6664
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9018  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1897
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5788
 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):  2.2E-016 Pa (1.65E-018 mm Hg)
  Log Koa (Koawin est  ): 35.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+010 
       Octanol/air (Koa) model:  7.46E+022 
   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 = 200.8400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 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    :  9.539E+004
      Log Koc:  4.980 

 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: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-037 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.135E+033  hours   (8.894E+031 days)
    Half-Life from Model Lake : 2.329E+034  hours   (9.702E+032 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.2e-017        1.28         1000       
   Water     42.2            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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