ChemSpider 2D Image | N-(3-{[4-(2-Hydroxyethyl)-1-piperazinyl](3-methoxyphenyl)methyl}-4,5-dimethyl-2-thienyl)benzamide | C27H33N3O3S

N-(3-{[4-(2-Hydroxyethyl)-1-piperazinyl](3-methoxyphenyl)methyl}-4,5-dimethyl-2-thienyl)benzamide

  • Molecular FormulaC27H33N3O3S
  • Average mass479.634 Da
  • Monoisotopic mass479.224274 Da
  • ChemSpider ID4169353

More details:

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

Benzamide, N-[3-[[4-(2-hydroxyethyl)-1-piperazinyl](3-methoxyphenyl)methyl]-4,5-dimethyl-2-thienyl]- [ACD/Index Name]
N-(3-{[4-(2-Hydroxyethyl)-1-piperazinyl](3-methoxyphenyl)methyl}-4,5-dimethyl-2-thienyl)benzamid [German] [ACD/IUPAC Name]
N-(3-{[4-(2-Hydroxyethyl)-1-piperazinyl](3-methoxyphenyl)methyl}-4,5-dimethyl-2-thienyl)benzamide [ACD/IUPAC Name]
N-(3-{[4-(2-Hydroxyéthyl)-1-pipérazinyl](3-méthoxyphényl)méthyl}-4,5-diméthyl-2-thiényl)benzamide [French] [ACD/IUPAC Name]
N-(3-{[4-(2-Hydroxyethyl)piperazin-1-yl](3-methoxyphenyl)methyl}-4,5-dimethyl-2-thienyl)benzamide
112632-96-9 [RN]
631860-29-2 [RN]
N-(3-{[4-(2-hydroxyethyl)piperazinyl](3-methoxyphenyl)methyl}-4,5-dimethyl(2-thienyl))benzamide
N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 578.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 303.5±30.1 °C
Index of Refraction: 1.632
Molar Refractivity: 139.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 16.84
ACD/KOC (pH 5.5): 114.33
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 256.44
ACD/KOC (pH 7.4): 1741.28
Polar Surface Area: 93 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 390.7±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-018  (Modified Grain method)
    Subcooled liquid VP: 9.69E-016 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):  0.6762
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.738 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 :   2.98E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.893E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -20.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8469
   Biowin2 (Non-Linear Model)     :   0.6819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5496  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8596  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0762
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4295
 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):  1.29E-013 Pa (9.69E-016 mm Hg)
  Log Koa (Koawin est  ): 24.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+007 
       Octanol/air (Koa) model:  9.86E+011 
   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 = 408.7246 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.842 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    :  3.298E+004
      Log Koc:  4.518 

 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 = 1.495 (BCF = 31.24)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.303E+019  hours   (1.793E+018 days)
    Half-Life from Model Lake : 4.694E+020  hours   (1.956E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       1.02e-007       0.628        1000       
   Water     4.44            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.821           3.89e+004    0          
     Persistence Time: 7.82e+003 hr

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