ChemSpider 2D Image | N,N'-1,2-Phenylenebis(4-isopropylbenzamide) | C26H28N2O2

N,N'-1,2-Phenylenebis(4-isopropylbenzamide)

  • Molecular FormulaC26H28N2O2
  • Average mass400.513 Da
  • Monoisotopic mass400.215088 Da
  • ChemSpider ID865721

More details:

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

Benzamide, N,N'-1,2-phenylenebis[4-(1-methylethyl)- [ACD/Index Name]
N,N'-1,2-Phenylenbis(4-isopropylbenzamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Phenylenebis(4-isopropylbenzamide) [ACD/IUPAC Name]
N,N'-1,2-Phénylènebis(4-isopropylbenzamide) [French] [ACD/IUPAC Name]
[4-(methylethyl)phenyl]-N-(2-{[4-(methylethyl)phenyl]carbonylamino}phenyl)carboxamide
4-(PROPAN-2-YL)-N-{2-[4-(PROPAN-2-YL)BENZAMIDO]PHENYL}BENZAMIDE
4-ISOPROPYL-N-[2-(4-ISOPROPYLBENZAMIDO)PHENYL]BENZAMIDE
4-isopropyl-N-{2-[(4-isopropylbenzoyl)amino]phenyl}benzamide
4-propan-2-yl-N-[2-[(4-propan-2-ylbenzoyl)amino]phenyl]benzamide
548782-12-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41926799 [DBID]
ZINC00657176 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 443.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 102.6±28.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 123.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.05
    ACD/LogD (pH 5.5): 5.64
    ACD/BCF (pH 5.5): 11463.42
    ACD/KOC (pH 5.5): 28005.68
    ACD/LogD (pH 7.4): 5.64
    ACD/BCF (pH 7.4): 11463.36
    ACD/KOC (pH 7.4): 28005.52
    Polar Surface Area: 58 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 347.3±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-014  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  0.03439
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00025368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.551E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -10.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0865
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0559  (months      )
   Biowin4 (Primary Survey Model) :   3.5437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1454
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9258
 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):  2.04E-009 Pa (1.53E-011 mm Hg)
  Log Koa (Koawin est  ): 15.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+003 
       Octanol/air (Koa) model:  2.23E+003 
   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 =  19.4784 E-12 cm3/molecule-sec
      Half-Life =     0.549 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.589 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    :  1.187E+005
      Log Koc:  5.074 

 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 = 3.760 (BCF = 5752)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.059E+008  hours   (2.941E+007 days)
    Half-Life from Model Lake :   7.7E+009  hours   (3.208E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.0787          13.2         1000       
   Water     3.42            1.44e+003    1000       
   Soil      47.4            2.88e+003    1000       
   Sediment  49.1            1.3e+004     0          
     Persistence Time: 4e+003 hr

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