ChemSpider 2D Image | 2-(Methylthio)pyrimidine-4,5,6-triamine | C5H9N5S

2-(Methylthio)pyrimidine-4,5,6-triamine

  • Molecular FormulaC5H9N5S
  • Average mass171.223 Da
  • Monoisotopic mass171.057861 Da
  • ChemSpider ID199588

More details:

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

1431-40-9 [RN]
2-(Methylsulfanyl)-4,5,6-pyrimidinetriamine [ACD/IUPAC Name]
2-(Méthylsulfanyl)-4,5,6-pyrimidinetriamine [French] [ACD/IUPAC Name]
2-(Methylsulfanyl)-4,5,6-pyrimidintriamin [German] [ACD/IUPAC Name]
2-(Methylthio)pyrimidine-4,5,6-triamine
4,5,6-Pyrimidinetriamine, 2-(methylthio)- [ACD/Index Name]
4,5,6-triamino-2-(methylsulfanyl)pyrimidine
16919-27-0 [RN]
2-(Methylsulfanyl)pyrimidine-4,5,6-triamine
2-METHYLSULFANYLPYRIMIDINE-4,5,6-TRIAMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC119987 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 451.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.7±27.3 °C
    Index of Refraction: 1.718
    Molar Refractivity: 45.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 6
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 0.78
    ACD/BCF (pH 5.5): 2.30
    ACD/KOC (pH 5.5): 62.93
    ACD/LogD (pH 7.4): 0.78
    ACD/BCF (pH 7.4): 2.32
    ACD/KOC (pH 7.4): 63.48
    Polar Surface Area: 129 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 103.4±5.0 dyne/cm
    Molar Volume: 116.4±5.0 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) =  -1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-006  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  1e+006
       log Kow used: -1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-ortho)
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.069E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.67  (KowWin est)
  Log Kaw used:  -14.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0352
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4159  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2699
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0769
 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):  0.00588 Pa (4.41E-005 mm Hg)
  Log Koa (Koawin est  ): 12.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00051 
       Octanol/air (Koa) model:  0.879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0181 
       Mackay model           :  0.0392 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.0608 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.52
      Log Koc:  1.618 

 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: -1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.247E+012  hours   (2.186E+011 days)
    Half-Life from Model Lake : 5.724E+013  hours   (2.385E+012 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       2.09e-009       1.28         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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