ChemSpider 2D Image | N,N'-1,4-Phenylenebis(4-aminobenzamide) | C20H18N4O2

N,N'-1,4-Phenylenebis(4-aminobenzamide)

  • Molecular FormulaC20H18N4O2
  • Average mass346.383 Da
  • Monoisotopic mass346.142975 Da
  • ChemSpider ID173674

More details:

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

2362-26-7 [RN]
Benzamide, N,N'-1,4-phenylenebis[4-amino- [ACD/Index Name]
N,N'-1,4-Phenylenbis(4-aminobenzamid) [German] [ACD/IUPAC Name]
N,N'-1,4-Phenylenebis(4-aminobenzamide) [ACD/IUPAC Name]
N,N'-1,4-Phénylènebis(4-aminobenzamide) [French] [ACD/IUPAC Name]
4-AMINO-N-[4-(4-AMINOBENZAMIDO)PHENYL]BENZAMIDE
4-amino-N-[4-[(4-aminobenzoyl)amino]phenyl]benzamide
BENZAMIDE,N,N'-1,4-PHENYLENEBIS[4-AMINO-
MFCD00368865
missing
More...

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

BAS 00004638 [DBID]
BRN 2775086 [DBID]
CBDivE_007541 [DBID]
EU-0066832 [DBID]
ZINC00193291 [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: 481.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 244.9±27.3 °C
Index of Refraction: 1.763
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.94
ACD/KOC (pH 5.5): 109.14
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.95
ACD/KOC (pH 7.4): 109.32
Polar Surface Area: 110 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 73.9±3.0 dyne/cm
Molar Volume: 251.7±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-015  (Modified Grain method)
    Subcooled liquid VP: 2.54E-012 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):  295.6
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.119E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -17.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5354
   Biowin2 (Non-Linear Model)     :   0.4155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0554  (months      )
   Biowin4 (Primary Survey Model) :   3.5421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2819
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0005
 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):  3.39E-010 Pa (2.54E-012 mm Hg)
  Log Koa (Koawin est  ): 19.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E+003 
       Octanol/air (Koa) model:  4.07E+006 
   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 = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 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    :  1.251E+004
      Log Koc:  4.097 

 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 = 0.511 (BCF = 3.244)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.988E+016  hours   (8.285E+014 days)
    Half-Life from Model Lake : 2.169E+017  hours   (9.038E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       3.51e-007       1.28         1000       
   Water     33.1            1.44e+003    1000       
   Soil      66.9            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr

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