ChemSpider 2D Image | 3,5-ditert-butyl-N-[3-(4-morpholinyl)propyl]benzamide | C22H36N2O2

3,5-ditert-butyl-N-[3-(4-morpholinyl)propyl]benzamide

  • Molecular FormulaC22H36N2O2
  • Average mass360.533 Da
  • Monoisotopic mass360.277679 Da
  • ChemSpider ID1418338

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

3,5-Bis(2-methyl-2-propanyl)-N-[3-(4-morpholinyl)propyl]benzamid [German] [ACD/IUPAC Name]
3,5-Bis(2-methyl-2-propanyl)-N-[3-(4-morpholinyl)propyl]benzamide [ACD/IUPAC Name]
3,5-Bis(2-méthyl-2-propanyl)-N-[3-(4-morpholinyl)propyl]benzamide [French] [ACD/IUPAC Name]
3,5-ditert-butyl-N-[3-(4-morpholinyl)propyl]benzamide
Benzamide, 3,5-bis(1,1-dimethylethyl)-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
3,5-ditert-butyl-N-(3-morpholin-4-ylpropyl)benzamide
3,5-Di-tert-butyl-N-(3-morpholin-4-yl-propyl)-benzamide
3,5-di-tert-butyl-N-[3-(morpholin-4-yl)propyl]benzamide
796888-35-2 [RN]
AC1LY8N3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05947968 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 456.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.1±28.7 °C
Index of Refraction: 1.508
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 24.41
ACD/KOC (pH 5.5): 115.69
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 703.89
ACD/KOC (pH 7.4): 3335.95
Polar Surface Area: 42 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 360.8±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-010  (Modified Grain method)
    Subcooled liquid VP: 7.79E-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):  0.4056
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.206 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -11.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1344
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6605  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9284  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0723
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8982
 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):  1.04E-005 Pa (7.79E-008 mm Hg)
  Log Koa (Koawin est  ): 15.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.289 
       Octanol/air (Koa) model:  2.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.1191 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.203E+004
      Log Koc:  4.080 

 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 = 3.015 (BCF = 1035)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.73E+009  hours   (2.388E+008 days)
    Half-Life from Model Lake : 6.251E+010  hours   (2.605E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       4.77e-006       1.53         1000       
   Water     3.18            4.32e+003    1000       
   Soil      86.5            8.64e+003    1000       
   Sediment  10.3            3.89e+004    0          
     Persistence Time: 9.07e+003 hr




                    

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