ChemSpider 2D Image | N-(2-Methyl-2-propen-1-yl)-4-(2-pyrimidinyl)-1-piperazinecarbothioamide | C13H19N5S

N-(2-Methyl-2-propen-1-yl)-4-(2-pyrimidinyl)-1-piperazinecarbothioamide

  • Molecular FormulaC13H19N5S
  • Average mass277.388 Da
  • Monoisotopic mass277.136108 Da
  • ChemSpider ID6965097

More details:

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

1-Piperazinecarbothioamide, N-(2-methyl-2-propen-1-yl)-4-(2-pyrimidinyl)- [ACD/Index Name]
N-(2-Methyl-2-propen-1-yl)-4-(2-pyrimidinyl)-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
N-(2-Methyl-2-propen-1-yl)-4-(2-pyrimidinyl)-1-piperazinecarbothioamide [ACD/IUPAC Name]
N-(2-Méthyl-2-propén-1-yl)-4-(2-pyrimidinyl)-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
[(2-methylprop-2-enyl)amino](4-pyrimidin-2-ylpiperazinyl)methane-1-thione

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

ZINC07572439 [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: 436.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 217.8±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 9.78
ACD/KOC (pH 5.5): 164.70
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.79
ACD/KOC (pH 7.4): 215.52
Polar Surface Area: 76 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 231.6±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-007  (Modified Grain method)
    Subcooled liquid VP: 1.14E-005 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):  5446
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  521.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.889E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -6.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6204
   Biowin2 (Non-Linear Model)     :   0.3866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2772  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0945
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7736
 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):  0.00152 Pa (1.14E-005 mm Hg)
  Log Koa (Koawin est  ): 8.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00197 
       Octanol/air (Koa) model:  7.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0665 
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  0.00596 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.2456 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108
      Log Koc:  2.033 

 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 = 0.645 (BCF = 4.415)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.167E+005  hours   (9029 days)
    Half-Life from Model Lake : 2.364E+006  hours   (9.85E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.0282          0.986        1000       
   Water     31.3            900          1000       
   Soil      68.5            1.8e+003     1000       
   Sediment  0.0942          8.1e+003     0          
     Persistence Time: 981 hr

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