ChemSpider 2D Image | N-Phenyl-4-(2-{[(2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]amino}ethyl)-1-piperazinecarbothioamide | C18H22N6O3S

N-Phenyl-4-(2-{[(2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]amino}ethyl)-1-piperazinecarbothioamide

  • Molecular FormulaC18H22N6O3S
  • Average mass402.471 Da
  • Monoisotopic mass402.147400 Da
  • ChemSpider ID4763045

More details:






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

1-Piperazinecarbothioamide, N-phenyl-4-[2-[[(tetrahydro-2,4,6-trioxo-5(2H)-pyrimidinylidene)methyl]amino]ethyl]- [ACD/Index Name]
N-Phenyl-4-(2-{[(2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden)methyl]amino}ethyl)-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
N-Phenyl-4-(2-{[(2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]amino}ethyl)-1-piperazinecarbothioamide [ACD/IUPAC Name]
N-Phényl-4-(2-{[(2,4,6-trioxotétrahydro-5(2H)-pyrimidinylidène)méthyl]amino}éthyl)-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
4-{2-[(2,4,6-Trioxo-tetrahydro-pyrimidin-5-ylidenemethyl)-amino]-ethyl}-piperazine-1-carbothioic acid phenylamide
525581-37-7 [RN]
N-phenyl-4-(2-{[(2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]amino}ethyl)piperazine-1-carbothioamide
N-phenyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methylamino]ethyl]piperazine-1-carbothioamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.703
Molar Refractivity: 109.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.23
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.22
Polar Surface Area: 138 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 78.1±3.0 dyne/cm
Molar Volume: 281.6±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) =  -1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  767.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  337.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-019  (Modified Grain method)
    Subcooled liquid VP: 2.47E-015 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):  2.328e+004
       log Kow used: -1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.579E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.05  (KowWin est)
  Log Kaw used:  -23.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8427
   Biowin2 (Non-Linear Model)     :   0.6617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0472  (months      )
   Biowin4 (Primary Survey Model) :   3.2327  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1851
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3899
 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):  3.29E-013 Pa (2.47E-015 mm Hg)
  Log Koa (Koawin est  ): 22.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E+006 
       Octanol/air (Koa) model:  1.34E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.1493 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.830 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  333.9
      Log Koc:  2.524 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.05 (estimated)

 Volatilization from Water:
    Henry LC:  4E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.936E+022  hours   (1.224E+021 days)
    Half-Life from Model Lake : 3.203E+023  hours   (1.335E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.88e-010       0.823        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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