ChemSpider 2D Image | N,N'-(3,3'-Dimethoxy-4,4'-biphenyldiyl)bis(2-ethylbutanamide) | C26H36N2O4

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

  • Molecular FormulaC26H36N2O4
  • Average mass440.575 Da
  • Monoisotopic mass440.267517 Da
  • ChemSpider ID2206180

More details:






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

Butanamide, N,N'-(3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis[2-ethyl- [ACD/Index Name]
N,N'-(3,3'-Dimethoxy-4,4'-biphenyldiyl)bis(2-ethylbutanamid) [German] [ACD/IUPAC Name]
N,N'-(3,3'-Dimethoxy-4,4'-biphenyldiyl)bis(2-ethylbutanamide) [ACD/IUPAC Name]
N,N'-(3,3'-Diméthoxy-4,4'-biphényldiyl)bis(2-éthylbutanamide) [French] [ACD/IUPAC Name]
2-ethyl-N-{4'-[(2-ethylbutanoyl)amino]-3,3'-dimethoxy[1,1'-biphenyl]-4-yl}butanamide
2-ethyl-N-{4-[4-(2-ethylbutanoylamino)-3-methoxyphenyl]-2-methoxyphenyl}butanamide
MFCD03404837
N,N'-(3,3'-dimethoxybiphenyl-4,4'-diyl)bis(2-ethylbutanamide)

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

AK-968/41925577 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 601.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.3±31.5 °C
Index of Refraction: 1.559
Molar Refractivity: 129.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6305.67
ACD/KOC (pH 5.5): 18257.10
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6306.06
ACD/KOC (pH 7.4): 18258.22
Polar Surface Area: 77 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 401.7±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-015  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  0.1394
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.133E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -11.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2219
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0009  (months      )
   Biowin4 (Primary Survey Model) :   3.7772  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1932
   Biowin6 (MITI Non-Linear Model):   0.0317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2214
 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):  4.84E-010 Pa (3.63E-012 mm Hg)
  Log Koa (Koawin est  ): 16.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E+003 
       Octanol/air (Koa) model:  1.28E+004 
   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 =  60.3863 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.126 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    :  1.358E+005
      Log Koc:  5.133 

 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 = 2.986 (BCF = 968.6)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.238E+010  hours   (1.766E+009 days)
    Half-Life from Model Lake : 4.623E+011  hours   (1.926E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.0334          4.25         1000       
   Water     8.1             1.44e+003    1000       
   Soil      76.4            2.88e+003    1000       
   Sediment  15.5            1.3e+004     0          
     Persistence Time: 2.68e+003 hr




                    

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