ChemSpider 2D Image | Methyl 2-({[4-(4-fluorophenyl)-1-piperazinyl]acetyl}amino)-3-thiophenecarboxylate | C18H20FN3O3S

Methyl 2-({[4-(4-fluorophenyl)-1-piperazinyl]acetyl}amino)-3-thiophenecarboxylate

  • Molecular FormulaC18H20FN3O3S
  • Average mass377.433 Da
  • Monoisotopic mass377.120941 Da
  • ChemSpider ID1062920

More details:

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

2-({2-[4-(4-Fluorophényl)-1-pipérazinyl]acétyl}amino)-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[[2-[4-(4-fluorophenyl)-1-piperazinyl]acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-({[4-(4-fluorophenyl)-1-piperazinyl]acetyl}amino)-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-2-({[4-(4-fluorphenyl)-1-piperazinyl]acetyl}amino)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-[[2-[4-(4-fluorophenyl)piperazino]acetyl]amino]thiophene-3-carboxylic acid methyl ester
2-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-acetylamino}-thiophene-3-carboxylic acid methyl ester
methyl 2-({[4-(4-fluorophenyl)piperazin-1-yl]acetyl}amino)thiophene-3-carboxylate
METHYL 2-{2-[4-(4-FLUOROPHENYL)PIPERAZIN-1-YL]ACETAMIDO}THIOPHENE-3-CARBOXYLATE
methyl 2-{2-[4-(4-fluorophenyl)piperazinyl]acetylamino}thiophene-3-carboxylate

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

A3873/0164568 [DBID]
MLS000066200 [DBID]
SMR000079814 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 582.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.3±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 21.99
ACD/KOC (pH 5.5): 209.71
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 91.26
ACD/KOC (pH 7.4): 870.33
Polar Surface Area: 90 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 282.9±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-011  (Modified Grain method)
    Subcooled liquid VP: 6.52E-009 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):  47.79
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3267.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.999E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -14.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2683
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5345  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1750  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0854
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8159
 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):  8.69E-007 Pa (6.52E-009 mm Hg)
  Log Koa (Koawin est  ): 16.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45 
       Octanol/air (Koa) model:  6.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.5375 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6098
      Log Koc:  3.785 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.054 (BCF = 11.33)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.691E+012  hours   (2.788E+011 days)
    Half-Life from Model Lake : 7.299E+013  hours   (3.041E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       1.21e-007       1.54         1000       
   Water     16.4            4.32e+003    1000       
   Soil      83.5            8.64e+003    1000       
   Sediment  0.0996          3.89e+004    0          
     Persistence Time: 3.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement