ChemSpider 2D Image | 4-(3-fluorophenyl)-5-methanesulfonylpyrimidin-2-amine | C11H10FN3O2S

4-(3-fluorophenyl)-5-methanesulfonylpyrimidin-2-amine

  • Molecular FormulaC11H10FN3O2S
  • Average mass267.279 Da
  • Monoisotopic mass267.047760 Da
  • ChemSpider ID3339752

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

2-Pyrimidinamine, 4-(3-fluorophenyl)-5-(methylsulfonyl)- [ACD/Index Name]
395090-52-5 [RN]
4-(3-Fluorophenyl)-5-(methylsulfonyl)-2-pyrimidinamine [ACD/IUPAC Name]
4-(3-Fluorophényl)-5-(méthylsulfonyl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-(3-fluorophenyl)-5-methanesulfonylpyrimidin-2-amine
4-(3-Fluorphenyl)-5-(methylsulfonyl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-(3-Fluorophenyl)-5-(methylsulfonyl)pyrimidin-2-amine
4-(3-FLUOROPHENYL)-5-(METHYLSULPHONYL)-2-PYRIMIDINAMINE
4-(3-Fluoro-phenyl)-5-methanesulfonyl-pyrimidin-2-ylamine
4-(3-fluorophenyl)-5-methylsulfonylpyrimidin-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Peakdale1_000571 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 578.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.6±32.9 °C
    Index of Refraction: 1.593
    Molar Refractivity: 64.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.49
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.26
    ACD/KOC (pH 5.5): 41.15
    ACD/LogD (pH 7.4): 0.44
    ACD/BCF (pH 7.4): 1.26
    ACD/KOC (pH 7.4): 41.15
    Polar Surface Area: 94 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 189.4±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-008  (Modified Grain method)
    Subcooled liquid VP: 1.6E-006 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):  964.3
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19300 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -8.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4234
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0666  (months      )
   Biowin4 (Primary Survey Model) :   3.3672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1818
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0015
 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):  0.000213 Pa (1.6E-006 mm Hg)
  Log Koa (Koawin est  ): 10.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.00256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.337 
       Mackay model           :  0.529 
       Octanol/air (Koa) model:  0.17 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3546 E-12 cm3/molecule-sec
      Half-Life =     1.998 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  219.1
      Log Koc:  2.341 

 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 = 0.466 (BCF = 2.923)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.261E+007  hours   (5.255E+005 days)
    Half-Life from Model Lake : 1.376E+008  hours   (5.732E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00116         48           1000       
   Water     34.4            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

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