ChemSpider 2D Image | N-{3-[(3,4-Dimethoxyphenyl)(4-methyl-1-piperidinyl)methyl]-4,5-dimethyl-2-thienyl}benzamide | C28H34N2O3S

N-{3-[(3,4-Dimethoxyphenyl)(4-methyl-1-piperidinyl)methyl]-4,5-dimethyl-2-thienyl}benzamide

  • Molecular FormulaC28H34N2O3S
  • Average mass478.646 Da
  • Monoisotopic mass478.229004 Da
  • ChemSpider ID3861497

More details:

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

Benzamide, N-[3-[(3,4-dimethoxyphenyl)(4-methyl-1-piperidinyl)methyl]-4,5-dimethyl-2-thienyl]- [ACD/Index Name]
N-{3-[(3,4-Dimethoxyphenyl)(4-methyl-1-piperidinyl)methyl]-4,5-dimethyl-2-thienyl}benzamid [German] [ACD/IUPAC Name]
N-{3-[(3,4-Dimethoxyphenyl)(4-methyl-1-piperidinyl)methyl]-4,5-dimethyl-2-thienyl}benzamide [ACD/IUPAC Name]
N-{3-[(3,4-Diméthoxyphényl)(4-méthyl-1-pipéridinyl)méthyl]-4,5-diméthyl-2-thiényl}benzamide [French] [ACD/IUPAC Name]
N-{3-[(3,4-Dimethoxyphenyl)(4-methylpiperidin-1-yl)methyl]-4,5-dimethyl-2-thienyl}benzamide
112632-96-9 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 537.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.1±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 140.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 21.18
ACD/KOC (pH 5.5): 57.03
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1030.13
ACD/KOC (pH 7.4): 2773.50
Polar Surface Area: 79 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 408.6±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-014  (Modified Grain method)
    Subcooled liquid VP: 1.08E-011 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):  0.003189
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.831E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -14.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0258
   Biowin2 (Non-Linear Model)     :   0.9842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5885  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0967  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0481
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3857
 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):  1.44E-009 Pa (1.08E-011 mm Hg)
  Log Koa (Koawin est  ): 20.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+003 
       Octanol/air (Koa) model:  9.44E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.2697 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.583 Min
   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    :  5.242E+005
      Log Koc:  5.720 

 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 = 4.248 (BCF = 1.77e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.491E+012  hours   (3.121E+011 days)
    Half-Life from Model Lake : 8.172E+013  hours   (3.405E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  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       2.62e-005       0.819        1000       
   Water     0.844           4.32e+003    1000       
   Soil      55.9            8.64e+003    1000       
   Sediment  43.3            3.89e+004    0          
     Persistence Time: 1.4e+004 hr

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