ChemSpider 2D Image | MFCD00045748 | C20H16N2O4

MFCD00045748

  • Molecular FormulaC20H16N2O4
  • Average mass348.352 Da
  • Monoisotopic mass348.110992 Da
  • ChemSpider ID452813

More details:

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

1,4-Benzenedicarboxamide, N1,N4-bis(2-hydroxyphenyl)- [ACD/Index Name]
MFCD00045748
N(1),N(4)-bis(2-hydroxyphenyl)terephthalamide
N,N'-Bis(2-hydroxyphényl)téréphtalamide [French] [ACD/IUPAC Name]
N,N'-Bis(2-hydroxyphenyl)terephthalamid [German] [ACD/IUPAC Name]
N,N'-Bis(2-hydroxyphenyl)terephthalamide [ACD/IUPAC Name]
1,4-Benzenedicarboxamide, N,N'-bis(2-hydroxyphenyl)-
N,N'-Bis-(2-hydroxy-phenyl)-terephthalamide
N1,N4-bis(2-hydroxyphenyl)terephthalamide

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

AG-690/96016934 [DBID]
BAS 00239118 [DBID]
CBDivE_005706 [DBID]
ZINC00192586 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 431.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 214.9±27.3 °C
Index of Refraction: 1.747
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.40
ACD/KOC (pH 5.5): 895.31
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.30
ACD/KOC (pH 7.4): 884.78
Polar Surface Area: 99 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 74.3±3.0 dyne/cm
Molar Volume: 244.0±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-017  (Modified Grain method)
    Subcooled liquid VP: 3.61E-014 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):  15.86
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.679E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -18.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2336
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4337  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8354  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1561
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2834
 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):  4.81E-012 Pa (3.61E-014 mm Hg)
  Log Koa (Koawin est  ): 21.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E+005 
       Octanol/air (Koa) model:  1.42E+009 
   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 =  35.8974 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.576 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    :  1.303E+004
      Log Koc:  4.115 

 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 = 1.646 (BCF = 44.23)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.301E+017  hours   (9.586E+015 days)
    Half-Life from Model Lake :  2.51E+018  hours   (1.046E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       1.76e-006       7.15         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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