ChemSpider 2D Image | N-Allyl-4-(2-pyrimidinyl)-1-piperazinecarbothioamide | C12H17N5S

N-Allyl-4-(2-pyrimidinyl)-1-piperazinecarbothioamide

  • Molecular FormulaC12H17N5S
  • Average mass263.362 Da
  • Monoisotopic mass263.120453 Da
  • ChemSpider ID5390727

More details:

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

1-Piperazinecarbothioamide, N-2-propen-1-yl-4-(2-pyrimidinyl)- [ACD/Index Name]
N-Allyl-4-(2-pyrimidinyl)-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
N-Allyl-4-(2-pyrimidinyl)-1-piperazinecarbothioamide [ACD/IUPAC Name]
N-Allyl-4-(2-pyrimidinyl)-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
N-Allyl-4-(pyrimidin-2-yl)piperazine-1-carbothioamide
(prop-2-enylamino)(4-pyrimidin-2-ylpiperazinyl)methane-1-thione
4-Pyrimidin-2-yl-piperazine-1-carbothioic acid allylamide
N-(prop-2-en-1-yl)-4-(pyrimidin-2-yl)piperazine-1-carbothioamide

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

ZINC02766700 [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: 425.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.4±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.16
ACD/KOC (pH 5.5): 104.17
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.75
ACD/KOC (pH 7.4): 136.32
Polar Surface Area: 76 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 215.3±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-007  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  1.919e+004
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1038.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -6.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6271
   Biowin2 (Non-Linear Model)     :   0.4347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3082  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1420
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7676
 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):  0.00243 Pa (1.82E-005 mm Hg)
  Log Koa (Koawin est  ): 8.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  3.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0427 
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  0.00265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.0096 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 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): 0.0664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.83
      Log Koc:  1.844 

 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 = 0.223 (BCF = 1.673)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.311E+005  hours   (1.379E+004 days)
    Half-Life from Model Lake : 3.612E+006  hours   (1.505E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0257          1.09         1000       
   Water     40.5            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 900 hr

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