ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)-N-[3-(octylamino)-3-oxopropyl]benzamide | C22H36N2O2

4-(2-Methyl-2-propanyl)-N-[3-(octylamino)-3-oxopropyl]benzamide

  • Molecular FormulaC22H36N2O2
  • Average mass360.533 Da
  • Monoisotopic mass360.277679 Da
  • ChemSpider ID7830051

More details:






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

4-(2-Methyl-2-propanyl)-N-[3-(octylamino)-3-oxopropyl]benzamid [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-[3-(octylamino)-3-oxopropyl]benzamide [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-[3-(octylamino)-3-oxopropyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(1,1-dimethylethyl)-N-[3-(octylamino)-3-oxopropyl]- [ACD/Index Name]
4-tert-butyl-N-[3-keto-3-(octylamino)propyl]benzamide

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

MLS000520958 [DBID]
SMR000131367 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 554.5±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 161.7±28.3 °C
Index of Refraction: 1.501
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6574.21
ACD/KOC (pH 5.5): 18810.64
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6574.21
ACD/KOC (pH 7.4): 18810.66
Polar Surface Area: 58 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 367.5±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-012  (Modified Grain method)
    Subcooled liquid VP: 1.22E-009 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):  0.1046
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.816E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -8.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9207
   Biowin2 (Non-Linear Model)     :   0.9675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8540  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4397
   Biowin6 (MITI Non-Linear Model):   0.2161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4177
 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):  1.63E-007 Pa (1.22E-009 mm Hg)
  Log Koa (Koawin est  ): 14.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.4 
       Octanol/air (Koa) model:  30.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3056 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.433E+004
      Log Koc:  4.926 

 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 = 2.545 (BCF = 351.1)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.737E+007  hours   (7.238E+005 days)
    Half-Life from Model Lake : 1.895E+008  hours   (7.896E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.0795          5.79         1000       
   Water     6.44            900          1000       
   Soil      51.5            1.8e+003     1000       
   Sediment  42              8.1e+003     0          
     Persistence Time: 2.18e+003 hr




                    

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