ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1-piperazinecarbothioamide | C22H26F3N3O2S

N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1-piperazinecarbothioamide

  • Molecular FormulaC22H26F3N3O2S
  • Average mass453.521 Da
  • Monoisotopic mass453.169769 Da
  • ChemSpider ID2229934

More details:

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

1-Piperazinecarbothioamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-[3-(trifluormethyl)phenyl]-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1-piperazinecarbothioamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-4-[3-(trifluorométhyl)phényl]-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
{[2-(3,4-dimethoxyphenyl)ethyl]amino}{4-[3-(trifluoromethyl)phenyl]piperazinyl}methane-1-thione
4-(3-Trifluoromethyl-phenyl)-piperazine-1-carbothioic acid [2-(3,4-dimethoxy-phenyl)-ethyl]-amide
MFCD03161294
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 548.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.7±32.9 °C
Index of Refraction: 1.568
Molar Refractivity: 117.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 633.49
ACD/KOC (pH 5.5): 3521.92
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 635.06
ACD/KOC (pH 7.4): 3530.64
Polar Surface Area: 69 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 359.4±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  2.744
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0066355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.394E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -9.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3346
   Biowin2 (Non-Linear Model)     :   0.0277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1839  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9221  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0217
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8536
 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):  3.83E-006 Pa (2.87E-008 mm Hg)
  Log Koa (Koawin est  ): 14.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  37.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.6271 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.186E+004
      Log Koc:  4.715 

 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 = 2.655 (BCF = 451.4)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.361E+008  hours   (1.4E+007 days)
    Half-Life from Model Lake : 3.666E+009  hours   (1.528E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.000261        2.06         1000       
   Water     3.74            4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  4.04            3.89e+004    0          
     Persistence Time: 8.35e+003 hr

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