ChemSpider 2D Image | 4-Isobutoxy-N-{2-[(4-methyl-1-piperidinyl)carbonyl]phenyl}benzamide | C24H30N2O3

4-Isobutoxy-N-{2-[(4-methyl-1-piperidinyl)carbonyl]phenyl}benzamide

  • Molecular FormulaC24H30N2O3
  • Average mass394.507 Da
  • Monoisotopic mass394.225647 Da
  • ChemSpider ID4118644

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

4-Isobutoxy-N-{2-[(4-methyl-1-piperidinyl)carbonyl]phenyl}benzamid [German] [ACD/IUPAC Name]
4-Isobutoxy-N-{2-[(4-methyl-1-piperidinyl)carbonyl]phenyl}benzamide [ACD/IUPAC Name]
4-Isobutoxy-N-{2-[(4-méthyl-1-pipéridinyl)carbonyl]phényl}benzamide [French] [ACD/IUPAC Name]
4-Isobutoxy-N-{2-[(4-methylpiperidin-1-yl)carbonyl]phenyl}benzamide
Benzamide, N-[2-[(4-methyl-1-piperidinyl)carbonyl]phenyl]-4-(2-methylpropoxy)- [ACD/Index Name]
4-Isobutoxy-N-[2-(4-methyl-piperidine-1-carbonyl)-phenyl]-benzamide
876362-79-7 [RN]
MFCD07128547
N-[2-(4-methylpiperidine-1-carbonyl)phenyl]-4-(2-methylpropoxy)benzamide
N-{2-[(4-methylpiperidin-1-yl)carbonyl]phenyl}-4-(2-methylpropoxy)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC07610821 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 506.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 259.9±25.9 °C
    Index of Refraction: 1.583
    Molar Refractivity: 116.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2109.46
    ACD/KOC (pH 5.5): 8337.54
    ACD/LogD (pH 7.4): 4.68
    ACD/BCF (pH 7.4): 2109.46
    ACD/KOC (pH 7.4): 8337.54
    Polar Surface Area: 59 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 347.3±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-012  (Modified Grain method)
    Subcooled liquid VP: 4.18E-010 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):  0.09592
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.092314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.146E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -10.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1119
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1608  (months      )
   Biowin4 (Primary Survey Model) :   3.7665  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1440
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7043
 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):  5.57E-008 Pa (4.18E-010 mm Hg)
  Log Koa (Koawin est  ): 15.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.8 
       Octanol/air (Koa) model:  1.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4028 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.702 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    :  9218
      Log Koc:  3.965 

 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 = 3.392 (BCF = 2464)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.6E+009  hours   (6.665E+007 days)
    Half-Life from Model Lake : 1.745E+010  hours   (7.271E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.00745         3.41         1000       
   Water     5.09            1.44e+003    1000       
   Soil      65              2.88e+003    1000       
   Sediment  30              1.3e+004     0          
     Persistence Time: 3.71e+003 hr

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