ChemSpider 2D Image | N-(3,5-Dimethylphenyl)-4-(2-hydroxyphenyl)-1-piperazinecarbothioamide | C19H23N3OS

N-(3,5-Dimethylphenyl)-4-(2-hydroxyphenyl)-1-piperazinecarbothioamide

  • Molecular FormulaC19H23N3OS
  • Average mass341.470 Da
  • Monoisotopic mass341.156189 Da
  • ChemSpider ID842977

More details:

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

1-Piperazinecarbothioamide, N-(3,5-dimethylphenyl)-4-(2-hydroxyphenyl)- [ACD/Index Name]
N-(3,5-Dimethylphenyl)-4-(2-hydroxyphenyl)-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
N-(3,5-Dimethylphenyl)-4-(2-hydroxyphenyl)-1-piperazinecarbothioamide [ACD/IUPAC Name]
N-(3,5-Diméthylphényl)-4-(2-hydroxyphényl)-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
4-(2-Hydroxy-phenyl)-piperazine-1-carbothioic acid (3,5-dimethyl-phenyl)-amide
669756-78-9 [RN]
MFCD04058752
N-(3,5-dimethylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide

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

ZINC00613523 [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: 495.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 253.2±31.5 °C
    Index of Refraction: 1.684
    Molar Refractivity: 102.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 52.71
    ACD/KOC (pH 5.5): 573.22
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.71
    ACD/KOC (pH 7.4): 649.41
    Polar Surface Area: 71 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 270.2±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-010  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  29.48
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053398 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.936E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -11.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8150
   Biowin2 (Non-Linear Model)     :   0.6662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0422  (months      )
   Biowin4 (Primary Survey Model) :   3.1751  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0216
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6175
 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):  1.36E-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 15.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  1.51E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.1481 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.911 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.384E+004
      Log Koc:  4.377 

 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 = 2.349 (BCF = 223.5)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.989E+010  hours   (1.245E+009 days)
    Half-Life from Model Lake :  3.26E+011  hours   (1.358E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       2.01e-005       0.83         1000       
   Water     8.55            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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