ChemSpider 2D Image | N,N'-(Methylenedi-4,1-phenylene)bis[4-(dimethylamino)benzamide] | C31H32N4O2

N,N'-(Methylenedi-4,1-phenylene)bis[4-(dimethylamino)benzamide]

  • Molecular FormulaC31H32N4O2
  • Average mass492.611 Da
  • Monoisotopic mass492.252533 Da
  • ChemSpider ID3769172

More details:

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

Benzamide, N,N'-(methylenedi-4,1-phenylene)bis[4-(dimethylamino)- [ACD/Index Name]
N,N'-(Methylendi-4,1-phenylen)bis[4-(dimethylamino)benzamid] [German] [ACD/IUPAC Name]
N,N'-(Methylenedi-4,1-phenylene)bis[4-(dimethylamino)benzamide] [ACD/IUPAC Name]
N,N'-(Méthylènedi-4,1-phénylène)bis[4-(diméthylamino)benzamide] [French] [ACD/IUPAC Name]
392249-49-9 [RN]
4-(DIMETHYLAMINO)-N-[4-({4-[4-(DIMETHYLAMINO)BENZAMIDO]PHENYL}METHYL)PHENYL]BENZAMIDE
4-(dimethylamino)-N-[4-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]phenyl]benzamide
N,N'-(methylenebis(4,1-phenylene))bis(4-(dimethylamino)benzamide)

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 584.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.5±30.1 °C
    Index of Refraction: 1.687
    Molar Refractivity: 153.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.84
    ACD/LogD (pH 5.5): 5.28
    ACD/BCF (pH 5.5): 6114.71
    ACD/KOC (pH 5.5): 17847.71
    ACD/LogD (pH 7.4): 5.29
    ACD/BCF (pH 7.4): 6129.25
    ACD/KOC (pH 7.4): 17890.15
    Polar Surface Area: 65 Å2
    Polarizability: 60.8±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 402.6±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-018  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  0.009167
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8979e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.883E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -15.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5775
   Biowin2 (Non-Linear Model)     :   0.0778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4177  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9033  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5924
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.4163
 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):  2.52E-012 Pa (1.89E-014 mm Hg)
  Log Koa (Koawin est  ): 21.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+006 
       Octanol/air (Koa) model:  3.66E+008 
   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 = 205.9932 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 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    :  2.528E+006
      Log Koc:  6.403 

 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 = 3.754 (BCF = 5676)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.314E+014  hours   (5.475E+012 days)
    Half-Life from Model Lake : 1.433E+015  hours   (5.972E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.00114         1.25         1000       
   Water     1.58            4.32e+003    1000       
   Soil      62.5            8.64e+003    1000       
   Sediment  35.9            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

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