ChemSpider 2D Image | N-{4-[4-(2-Thienylcarbonyl)-1-piperazinyl]phenyl}-2-furamide | C20H19N3O3S

N-{4-[4-(2-Thienylcarbonyl)-1-piperazinyl]phenyl}-2-furamide

  • Molecular FormulaC20H19N3O3S
  • Average mass381.448 Da
  • Monoisotopic mass381.114716 Da
  • ChemSpider ID928441

More details:

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

2-Furancarboxamide, N-[4-[4-(2-thienylcarbonyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
N-{4-[4-(2-Thienylcarbonyl)-1-piperazinyl]phenyl}-2-furamid [German] [ACD/IUPAC Name]
N-{4-[4-(2-Thienylcarbonyl)-1-piperazinyl]phenyl}-2-furamide [ACD/IUPAC Name]
N-{4-[4-(2-Thiénylcarbonyl)-1-pipérazinyl]phényl}-2-furamide [French] [ACD/IUPAC Name]
N-{4-[4-(2-Thienylcarbonyl)piperazin-1-yl]phenyl}-2-furamide
674296-43-6 [RN]
Furan-2-carboxylic acid {4-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-phenyl}-amide
N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]furan-2-carboxamide
N-{4-[4-(thiophen-2-ylcarbonyl)piperazin-1-yl]phenyl}furan-2-carboxamide
N-{4-[4-(THIOPHENE-2-CARBONYL)PIPERAZIN-1-YL]PHENYL}FURAN-2-CARBOXAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07245910 [DBID]
ZINC00807652 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 524.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 271.3±30.1 °C
    Index of Refraction: 1.670
    Molar Refractivity: 104.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.48
    ACD/KOC (pH 5.5): 456.97
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 40.05
    ACD/KOC (pH 7.4): 488.22
    Polar Surface Area: 94 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 280.9±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-013  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  64.85
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.449E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -13.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7810
   Biowin2 (Non-Linear Model)     :   0.6796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9930  (months      )
   Biowin4 (Primary Survey Model) :   3.4203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0932
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8089
 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):  2.73E-008 Pa (2.05E-010 mm Hg)
  Log Koa (Koawin est  ): 15.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  520 
   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 = 168.0608 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  9335
      Log Koc:  3.970 

 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 = 0.913 (BCF = 8.177)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.053E+011  hours   (3.355E+010 days)
    Half-Life from Model Lake : 8.785E+012  hours   (3.66E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       7.2e-005        1.53         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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