ChemSpider 2D Image | MFCD03932083 | C24H40N2O2

MFCD03932083

  • Molecular FormulaC24H40N2O2
  • Average mass388.587 Da
  • Monoisotopic mass388.308990 Da
  • ChemSpider ID3457546

More details:

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

618069-85-5 [RN]
MFCD03932083
N,N'-1,4-Phenylenbis(N-sec-butyl-2,2-dimethylpropanamid) [German] [ACD/IUPAC Name]
N,N'-1,4-Phenylenebis(N-sec-butyl-2,2-dimethylpropanamide) [ACD/IUPAC Name]
N,N'-1,4-Phénylènebis(N-sec-butyl-2,2-diméthylpropanamide) [French] [ACD/IUPAC Name]
Propanamide, N,N'-1,4-phenylenebis[2,2-dimethyl-N-(1-methylpropyl)- [ACD/Index Name]
N-(SEC-BU)-N-(4-(SEC-BU(2,2-DIMETHYLPROPANOYL)AMINO)PH)-2,2-DIMETHYLPROPANAMIDE
N,N'-(1,4-Phenylene)bis(N-(sec-butyl)-2,2-dimethylpropanamide)

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

Density: 1.0±0.1 g/cm3
Boiling Point: 494.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 179.0±16.4 °C
Index of Refraction: 1.523
Molar Refractivity: 119.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3190.05
ACD/KOC (pH 5.5): 11209.35
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3190.86
ACD/KOC (pH 7.4): 11212.22
Polar Surface Area: 41 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 391.6±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-009  (Modified Grain method)
    Subcooled liquid VP: 1.59E-007 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):  0.09083
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.492E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -5.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6150
   Biowin2 (Non-Linear Model)     :   0.3605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8078  (months      )
   Biowin4 (Primary Survey Model) :   3.3911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0210
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4253
 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):  2.12E-005 Pa (1.59E-007 mm Hg)
  Log Koa (Koawin est  ): 10.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.0102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  0.45 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2113 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.691E+004
      Log Koc:  4.755 

 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 = 3.446 (BCF = 2792)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8188  hours   (341.1 days)
    Half-Life from Model Lake : 8.948E+004  hours   (3728 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.0882          7.97         1000       
   Water     5.73            1.44e+003    1000       
   Soil      55.4            2.88e+003    1000       
   Sediment  38.8            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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