ChemSpider 2D Image | N-(3,5-Dimethylphenyl)-4-(2-hydroxyethyl)-1-piperazinecarbothioamide | C15H23N3OS

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

  • Molecular FormulaC15H23N3OS
  • Average mass293.428 Da
  • Monoisotopic mass293.156189 Da
  • ChemSpider ID699172

More details:

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

1-Piperazinecarbothioamide, N-(3,5-dimethylphenyl)-4-(2-hydroxyethyl)- [ACD/Index Name]
N-(3,5-Dimethylphenyl)-4-(2-hydroxyethyl)-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
N-(3,5-Dimethylphenyl)-4-(2-hydroxyethyl)-1-piperazinecarbothioamide [ACD/IUPAC Name]
N-(3,5-Diméthylphényl)-4-(2-hydroxyéthyl)-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
N-(3,5-dimethylphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
2-(4-{[(3,5-dimethylphenyl)amino]thioxomethyl}piperazinyl)ethan-1-ol
4-(2-Hydroxy-ethyl)-piperazine-1-carbothioic acid (3,5-dimethyl-phenyl)-amide
433255-18-6 [RN]
MFCD03170541

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

MLS000665498 [DBID]
SMR000270741 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 434.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 216.4±31.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 87.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 3.39
    ACD/KOC (pH 5.5): 64.54
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 8.22
    ACD/KOC (pH 7.4): 156.33
    Polar Surface Area: 71 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 242.7±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-010  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  9901
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  993.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.117E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -12.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8808
   Biowin2 (Non-Linear Model)     :   0.8295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3274
   Biowin6 (MITI Non-Linear Model):   0.1076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1318
 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):  3E-006 Pa (2.25E-008 mm Hg)
  Log Koa (Koawin est  ): 13.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  17.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 389.8530 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.754 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.08
      Log Koc:  1.700 

 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 = -0.322 (BCF = 0.476)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.391E+011  hours   (5.796E+009 days)
    Half-Life from Model Lake : 1.517E+012  hours   (6.323E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       4.27e-006       0.659        1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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