ChemSpider 2D Image | Methyl 3-({[4-(4-fluorophenyl)-1-piperazinyl]carbonothioyl}amino)-2-thiophenecarboxylate | C17H18FN3O2S2

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

  • Molecular FormulaC17H18FN3O2S2
  • Average mass379.472 Da
  • Monoisotopic mass379.082458 Da
  • ChemSpider ID10177842

More details:

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

2-Thiophenecarboxylic acid, 3-[[[4-(4-fluorophenyl)-1-piperazinyl]thioxomethyl]amino]-, methyl ester [ACD/Index Name]
3-({[4-(4-Fluorophényl)-1-pipérazinyl]carbonothioyl}amino)-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-({[4-(4-fluorophenyl)-1-piperazinyl]carbonothioyl}amino)-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-3-({[4-(4-fluorphenyl)-1-piperazinyl]carbonothioyl}amino)-2-thiophencarboxylat [German] [ACD/IUPAC Name]
3-{[4-(4-Fluoro-phenyl)-piperazine-1-carbothioyl]-amino}-thiophene-2-carboxylic acid methyl ester
892273-06-2 [RN]
methyl 3-({[4-(4-fluorophenyl)piperazin-1-yl]carbonothioyl}amino)thiophene-2-carboxylate
METHYL 3-[4-(4-FLUOROPHENYL)PIPERAZINE-1-CARBOTHIOYLAMINO]THIOPHENE-2-CARBOXYLATE
METHYL 3-{[4-(4-FLUOROPHENYL)PIPERAZINE-1-CARBOTHIOYL]AMINO}THIOPHENE-2-CARBOXYLATE

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

MLS000580736 [DBID]
SMR000206122 [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: 528.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.6±32.9 °C
Index of Refraction: 1.670
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 160.80
ACD/KOC (pH 5.5): 1307.20
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 166.73
ACD/KOC (pH 7.4): 1355.42
Polar Surface Area: 105 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 66.0±3.0 dyne/cm
Molar Volume: 270.8±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-009  (Modified Grain method)
    Subcooled liquid VP: 1E-007 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):  77.03
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.686E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -10.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0640
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7849  (months      )
   Biowin4 (Primary Survey Model) :   3.4601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1148
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7670
 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):  1.33E-005 Pa (1E-007 mm Hg)
  Log Koa (Koawin est  ): 13.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  8.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.89 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.4055 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2309
      Log Koc:  3.363 

 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 = 1.765 (BCF = 58.22)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.748E+008  hours   (4.062E+007 days)
    Half-Life from Model Lake : 1.063E+010  hours   (4.431E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       7.45e-005       1.14         1000       
   Water     9.94            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.404           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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