ChemSpider 2D Image | Methyl 5-carbamoyl-2-({[4-(3-fluorobenzyl)-1-piperazinyl]acetyl}amino)-4-methyl-3-thiophenecarboxylate | C21H25FN4O4S

Methyl 5-carbamoyl-2-({[4-(3-fluorobenzyl)-1-piperazinyl]acetyl}amino)-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC21H25FN4O4S
  • Average mass448.511 Da
  • Monoisotopic mass448.158051 Da
  • ChemSpider ID12793368

More details:

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

3-Thiophenecarboxylic acid, 5-(aminocarbonyl)-2-[[2-[4-[(3-fluorophenyl)methyl]-1-piperazinyl]acetyl]amino]-4-methyl-, methyl ester [ACD/Index Name]
5-Carbamoyl-2-({2-[4-(3-fluorobenzyl)-1-pipérazinyl]acétyl}amino)-4-méthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-carbamoyl-2-({[4-(3-fluorobenzyl)-1-piperazinyl]acetyl}amino)-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-5-carbamoyl-2-({[4-(3-fluorbenzyl)-1-piperazinyl]acetyl}amino)-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
5-Carbamoyl-2-{2-[4-(3-fluoro-benzyl)-piperazin-1-yl]-acetylamino}-4-methyl-thiophene-3-carboxylic acid methyl ester
725225-44-5 [RN]
methyl 5-carbamoyl-2-({[4-(3-fluorobenzyl)piperazin-1-yl]acetyl}amino)-4-methylthiophene-3-carboxylate
methyl 5-carbamoyl-2-(2-(4-(3-fluorobenzyl)piperazin-1-yl)acetamido)-4-methylthiophene-3-carboxylate
METHYL 5-CARBAMOYL-2-(2-{4-[(3-FLUOROPHENYL)METHYL]PIPERAZIN-1-YL}ACETAMIDO)-4-METHYLTHIOPHENE-3-CARBOXYLATE
MFCD06054584

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 584.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.1±30.1 °C
    Index of Refraction: 1.624
    Molar Refractivity: 117.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 2.75
    ACD/KOC (pH 5.5): 43.28
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 15.32
    ACD/KOC (pH 7.4): 241.28
    Polar Surface Area: 133 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 332.0±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-015  (Modified Grain method)
    Subcooled liquid VP: 2.04E-012 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):  159.7
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95264 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 :   4.20E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.349E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -18.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0373
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2484  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2094  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0301
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5720
 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):  2.72E-010 Pa (2.04E-012 mm Hg)
  Log Koa (Koawin est  ): 19.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+004 
       Octanol/air (Koa) model:  2.02E+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 = 208.4339 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   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    :  4353
      Log Koc:  3.639 

 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 = 0.183 (BCF = 1.524)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.952E+017  hours   (1.23E+016 days)
    Half-Life from Model Lake : 3.221E+018  hours   (1.342E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.95e-008       1.23         1000       
   Water     44.9            4.32e+003    1000       
   Soil      55              8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.77e+003 hr

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