ChemSpider 2D Image | N,N'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2-ethylbutanamide) | C26H36N2O2

N,N'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2-ethylbutanamide)

  • Molecular FormulaC26H36N2O2
  • Average mass408.576 Da
  • Monoisotopic mass408.277679 Da
  • ChemSpider ID1621270

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

Butanamide, N,N'-(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[2-ethyl- [ACD/Index Name]
N,N'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2-ethylbutanamid) [German] [ACD/IUPAC Name]
N,N'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2-ethylbutanamide) [ACD/IUPAC Name]
N,N'-(3,3'-Diméthyl-4,4'-biphényldiyl)bis(2-éthylbutanamide) [French] [ACD/IUPAC Name]
2-Ethyl-N-[4'-(2-ethyl-butyrylamino)-3,3'-dimethyl-biphenyl-4-yl]-butyramide
2-ethyl-N-[4-[4-(2-ethylbutanoylamino)-3-methylphenyl]-2-methylphenyl]butanamide
2-ethyl-N-{4'-[(2-ethylbutanoyl)amino]-3,3'-dimethyl[1,1'-biphenyl]-4-yl}butanamide
2-ethyl-N-{4-[4-(2-ethylbutanoylamino)-3-methylphenyl]-2-methylphenyl}butanamide
548779-24-4 [RN]
AC1M2EH6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41926267 [DBID]
ZINC02768019 [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: 581.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 156.5±30.3 °C
    Index of Refraction: 1.566
    Molar Refractivity: 126.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.12
    ACD/LogD (pH 5.5): 6.21
    ACD/BCF (pH 5.5): 31043.90
    ACD/KOC (pH 5.5): 57139.14
    ACD/LogD (pH 7.4): 6.21
    ACD/BCF (pH 7.4): 31045.71
    ACD/KOC (pH 7.4): 57142.46
    Polar Surface Area: 58 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 40.8±3.0 dyne/cm
    Molar Volume: 386.2±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-014  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  0.03531
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00055147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.674E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -9.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0827
   Biowin2 (Non-Linear Model)     :   0.9769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0381  (months      )
   Biowin4 (Primary Survey Model) :   3.5320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0200
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1618
 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):  2.09E-009 Pa (1.57E-011 mm Hg)
  Log Koa (Koawin est  ): 15.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+003 
       Octanol/air (Koa) model:  312 
   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 =  41.6616 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.081 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    :  7.029E+005
      Log Koc:  5.847 

 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 = 3.704 (BCF = 5063)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+008  hours   (4.882E+006 days)
    Half-Life from Model Lake : 1.278E+009  hours   (5.326E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.0601          6.16         1000       
   Water     3.93            1.44e+003    1000       
   Soil      45.9            2.88e+003    1000       
   Sediment  50.1            1.3e+004     0          
     Persistence Time: 3.58e+003 hr

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