ChemSpider 2D Image | N,N'-(2-Methyl-1,3-phenylene)bis(4-phenylbutanamide) | C27H30N2O2

N,N'-(2-Methyl-1,3-phenylene)bis(4-phenylbutanamide)

  • Molecular FormulaC27H30N2O2
  • Average mass414.539 Da
  • Monoisotopic mass414.230713 Da
  • ChemSpider ID2204186

More details:

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

Benzenebutanamide, N,N'-(2-methyl-1,3-phenylene)bis- [ACD/Index Name]
N,N'-(2-Methyl-1,3-phenylen)bis(4-phenylbutanamid) [German] [ACD/IUPAC Name]
N,N'-(2-Methyl-1,3-phenylene)bis(4-phenylbutanamide) [ACD/IUPAC Name]
N,N'-(2-Méthyl-1,3-phénylène)bis(4-phénylbutanamide) [French] [ACD/IUPAC Name]
445240-06-2 [RN]
AC1MG5LI
AGN-PC-0KMSQ0
AKOS003281673
MCULE-3620370874
MFCD02375211
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41025201 [DBID]
ZINC04651502 [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: 642.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 190.0±31.7 °C
    Index of Refraction: 1.626
    Molar Refractivity: 127.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.21
    ACD/LogD (pH 5.5): 5.58
    ACD/BCF (pH 5.5): 10178.98
    ACD/KOC (pH 5.5): 25721.48
    ACD/LogD (pH 7.4): 5.58
    ACD/BCF (pH 7.4): 10179.64
    ACD/KOC (pH 7.4): 25723.15
    Polar Surface Area: 58 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 359.3±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-015  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  0.1317
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0003358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.839E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -10.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3907
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9941  (months      )
   Biowin4 (Primary Survey Model) :   3.4647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0333
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6153
 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):  4.31E-010 Pa (3.23E-012 mm Hg)
  Log Koa (Koawin est  ): 16.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E+003 
       Octanol/air (Koa) model:  2.46E+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 = 119.7337 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 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    :  1.821E+006
      Log Koc:  6.260 

 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 = 3.155 (BCF = 1430)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.768E+009  hours   (1.987E+008 days)
    Half-Life from Model Lake : 5.202E+010  hours   (2.167E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.0372          2.14         1000       
   Water     8.4             1.44e+003    1000       
   Soil      65.4            2.88e+003    1000       
   Sediment  26.2            1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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