ChemSpider 2D Image | N,N'-(4-Methyl-1,2-phenylene)bis(2-ethylbutanamide) | C19H30N2O2

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

  • Molecular FormulaC19H30N2O2
  • Average mass318.454 Da
  • Monoisotopic mass318.230713 Da
  • ChemSpider ID790745

More details:

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

Butanamide, N,N'-(4-methyl-1,2-phenylene)bis[2-ethyl- [ACD/Index Name]
N,N'-(4-Methyl-1,2-phenylen)bis(2-ethylbutanamid) [German] [ACD/IUPAC Name]
N,N'-(4-Methyl-1,2-phenylene)bis(2-ethylbutanamide) [ACD/IUPAC Name]
N,N'-(4-Méthyl-1,2-phénylène)bis(2-éthylbutanamide) [French] [ACD/IUPAC Name]
2-ETHYL-N-[2-(2-ETHYLBUTANAMIDO)-5-METHYLPHENYL]BUTANAMIDE
2-ETHYL-N-[2-(2-ETHYLBUTANOYLAMINO)-5-METHYLPHENYL]BUTANAMIDE
2-Ethyl-N-[2-(2-ethyl-butyrylamino)-5-methyl-phenyl]-butyramide
2-ethyl-N-{2-[(2-ethylbutanoyl)amino]-4-methylphenyl}butanamide
MFCD02054429
N,N'-(4-methylbenzene-1,2-diyl)bis(2-ethylbutanamide)

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

AK-968/13034064 [DBID]
ZINC00484115 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 504.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 160.8±26.9 °C
Index of Refraction: 1.547
Molar Refractivity: 96.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 385.95
ACD/KOC (pH 5.5): 2471.76
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 386.06
ACD/KOC (pH 7.4): 2472.48
Polar Surface Area: 58 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 304.7±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-011  (Modified Grain method)
    Subcooled liquid VP: 1.09E-008 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):  11.74
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.212E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -8.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0709
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1821
   Biowin6 (MITI Non-Linear Model):   0.0671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5038
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 11.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  0.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7347 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.494 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.125E+004
      Log Koc:  4.051 

 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 = 1.925 (BCF = 84.08)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.78E+006  hours   (3.658E+005 days)
    Half-Life from Model Lake : 9.578E+007  hours   (3.991E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.0686          6.99         1000       
   Water     13.3            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.779           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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