ChemSpider 2D Image | N-(4-Bromophenyl)-4-(2-methoxyphenyl)-1-piperazinecarbothioamide | C18H20BrN3OS

N-(4-Bromophenyl)-4-(2-methoxyphenyl)-1-piperazinecarbothioamide

  • Molecular FormulaC18H20BrN3OS
  • Average mass406.340 Da
  • Monoisotopic mass405.051025 Da
  • ChemSpider ID1099124

More details:

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

1-Piperazinecarbothioamide, N-(4-bromophenyl)-4-(2-methoxyphenyl)- [ACD/Index Name]
N-(4-Bromophenyl)-4-(2-methoxyphenyl)-1-piperazinecarbothioamide [ACD/IUPAC Name]
N-(4-Bromophényl)-4-(2-méthoxyphényl)-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
N-(4-Bromphenyl)-4-(2-methoxyphenyl)-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
4-(2-Methoxy-phenyl)-piperazine-1-carbothioic acid (4-bromo-phenyl)-amide
690687-76-4 [RN]
N-(4-bromophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide

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

ZINC01137802 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 513.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.6±32.9 °C
    Index of Refraction: 1.678
    Molar Refractivity: 105.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 96.83
    ACD/KOC (pH 5.5): 860.37
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 121.62
    ACD/KOC (pH 7.4): 1080.56
    Polar Surface Area: 60 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 279.4±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-009  (Modified Grain method)
    Subcooled liquid VP: 8.94E-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):  5.867
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.066E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -9.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5806
   Biowin2 (Non-Linear Model)     :   0.1515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7981  (months      )
   Biowin4 (Primary Survey Model) :   3.1025  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0521
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9517
 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):  1.19E-005 Pa (8.94E-008 mm Hg)
  Log Koa (Koawin est  ): 13.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.252 
       Octanol/air (Koa) model:  18.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.5631 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6470
      Log Koc:  3.811 

 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 = 2.624 (BCF = 420.4)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.751E+008  hours   (7.296E+006 days)
    Half-Life from Model Lake :  1.91E+009  hours   (7.959E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.00043         1.03         1000       
   Water     8.1             1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.24            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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