ChemSpider 2D Image | [4-(2-Furylmethyl)-1-piperazinyl](4-methyl-5-phenyl-2-thienyl)methanone | C21H22N2O2S

[4-(2-Furylmethyl)-1-piperazinyl](4-methyl-5-phenyl-2-thienyl)methanone

  • Molecular FormulaC21H22N2O2S
  • Average mass366.477 Da
  • Monoisotopic mass366.140198 Da
  • ChemSpider ID12919956

More details:






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

[4-(2-Furylmethyl)-1-piperazinyl](4-methyl-5-phenyl-2-thienyl)methanon [German] [ACD/IUPAC Name]
[4-(2-Furylmethyl)-1-piperazinyl](4-methyl-5-phenyl-2-thienyl)methanone [ACD/IUPAC Name]
[4-(2-Furylméthyl)-1-pipérazinyl](4-méthyl-5-phényl-2-thiényl)méthanone [French] [ACD/IUPAC Name]
[4-(2-Furylmethyl)piperazin-1-yl](4-methyl-5-phenyl-2-thienyl)methanone
Methanone, [4-(2-furanylmethyl)-1-piperazinyl](4-methyl-5-phenyl-2-thienyl)- [ACD/Index Name]
(4-Furan-2-ylmethyl-piperazin-1-yl)-(4-methyl-5-phenyl-thiophen-2-yl)-methanone
[4-(furan-2-ylmethyl)piperazin-1-yl](4-methyl-5-phenylthiophen-2-yl)methanone
1-(2-furylmethyl)-4-[(4-methyl-5-phenyl-2-thienyl)carbonyl]piperazine
1-(FURAN-2-YLMETHYL)-4-(4-METHYL-5-PHENYLTHIOPHENE-2-CARBONYL)PIPERAZINE
1-[(FURAN-2-YL)METHYL]-4-(4-METHYL-5-PHENYLTHIOPHENE-2-CARBONYL)PIPERAZINE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 527.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.5±30.1 °C
Index of Refraction: 1.619
Molar Refractivity: 104.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 195.07
ACD/KOC (pH 5.5): 1247.18
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 383.62
ACD/KOC (pH 7.4): 2452.62
Polar Surface Area: 65 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 297.7±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-010  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  4.832
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.664 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 :   1.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -12.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7607
   Biowin2 (Non-Linear Model)     :   0.6568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0274  (months      )
   Biowin4 (Primary Survey Model) :   3.1728  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1977
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3065
 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):  1.77E-006 Pa (1.33E-008 mm Hg)
  Log Koa (Koawin est  ): 15.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69 
       Octanol/air (Koa) model:  1.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.1259 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.606E+005
      Log Koc:  5.557 

 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 = 2.012 (BCF = 102.8)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.746E+010  hours   (4.061E+009 days)
    Half-Life from Model Lake : 1.063E+012  hours   (4.43E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       5.35e-006       1.11         1000       
   Water     9.16            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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