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ChemSpider 2D Image | 2-Methyl-5-(propylsulfonyl)-4-pyrimidinamine | C8H13N3O2S

2-Methyl-5-(propylsulfonyl)-4-pyrimidinamine

  • Molecular FormulaC8H13N3O2S
  • Average mass215.273 Da
  • Monoisotopic mass215.072845 Da
  • ChemSpider ID2058911

More details:

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

175202-09-2 [RN]
2-Methyl-5-(propylsulfonyl)-4-pyrimidinamin [German] [ACD/IUPAC Name]
2-Methyl-5-(propylsulfonyl)-4-pyrimidinamine [ACD/IUPAC Name]
2-Méthyl-5-(propylsulfonyl)-4-pyrimidinamine [French] [ACD/IUPAC Name]
2-METHYL-5-(PROPYLSULFONYL)PYRIMIDIN-4-AMINE
4-Pyrimidinamine, 2-methyl-5-(propylsulfonyl)- [ACD/Index Name]
[175202-09-2] [RN]
2-methyl-5-(propane-1-sulfonyl)pyrimidin-4-amine
2-methyl-5-(propylsulfonyl)pyrimidine-4-ylamine
2-methyl-5-(propylsulphonyl)pyrimidin-4-amine
More...

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

Maybridge1_004739 [DBID]
ZINC00124908 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 422.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 209.2±28.7 °C
    Index of Refraction: 1.542
    Molar Refractivity: 53.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 0.97
    ACD/BCF (pH 5.5): 3.22
    ACD/KOC (pH 5.5): 80.31
    ACD/LogD (pH 7.4): 0.97
    ACD/BCF (pH 7.4): 3.23
    ACD/KOC (pH 7.4): 80.54
    Polar Surface Area: 94 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 169.2±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-006  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  5943
       log Kow used: 0.92 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -10.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4660
   Biowin2 (Non-Linear Model)     :   0.2013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0629
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0635
 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):  0.00636 Pa (4.77E-005 mm Hg)
  Log Koa (Koawin est  ): 11.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000472 
       Octanol/air (Koa) model:  0.108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0168 
       Mackay model           :  0.0364 
       Octanol/air (Koa) model:  0.896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5117 E-12 cm3/molecule-sec
      Half-Life =     1.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.25
      Log Koc:  1.327 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.851E+009  hours   (7.714E+007 days)
    Half-Life from Model Lake :  2.02E+010  hours   (8.415E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.2e-006        24.4         1000       
   Water     41.5            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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