ChemSpider 2D Image | N,N'-(Methylenedi-4,1-phenylene)dibutanamide | C21H26N2O2

N,N'-(Methylenedi-4,1-phenylene)dibutanamide

  • Molecular FormulaC21H26N2O2
  • Average mass338.443 Da
  • Monoisotopic mass338.199432 Da
  • ChemSpider ID3206209

More details:

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

Butanamide, N,N'-(methylenedi-4,1-phenylene)bis- [ACD/Index Name]
N,N'-(Methylendi-4,1-phenylen)dibutanamid [German] [ACD/IUPAC Name]
N,N'-(Methylenedi-4,1-phenylene)dibutanamide [ACD/IUPAC Name]
N,N'-(Méthylènedi-4,1-phénylène)dibutanamide [French] [ACD/IUPAC Name]
313469-68-0 [RN]
AC1N1U1Y
AGN-PC-0L3D1Y
ARONIS000066
butanamide, N,N'-[methylenebis(4,1-phenylene)]bis-
MFCD02602709
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/12974270 [DBID]
ZINC01518644 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 589.1±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 198.5±28.3 °C
    Index of Refraction: 1.598
    Molar Refractivity: 102.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 968.43
    ACD/KOC (pH 5.5): 4775.57
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 968.46
    ACD/KOC (pH 7.4): 4775.70
    Polar Surface Area: 58 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 301.0±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-012  (Modified Grain method)
    Subcooled liquid VP: 5.14E-010 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):  1.908
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.065E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -9.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0614
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2680  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1670
   Biowin6 (MITI Non-Linear Model):   0.0532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2401
 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):  6.85E-008 Pa (5.14E-010 mm Hg)
  Log Koa (Koawin est  ): 14.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.8 
       Octanol/air (Koa) model:  30 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5315 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.167 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    :  4.552E+004
      Log Koc:  4.658 

 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 = 2.529 (BCF = 337.9)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.475E+008  hours   (1.448E+007 days)
    Half-Life from Model Lake :  3.79E+009  hours   (1.579E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.0459          6.33         1000       
   Water     11.7            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  4.32            8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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