ChemSpider 2D Image | 5-[(4-Chlorophenyl)sulfanyl]-4-methyl-2-pyrimidinamine | C11H10ClN3S

5-[(4-Chlorophenyl)sulfanyl]-4-methyl-2-pyrimidinamine

  • Molecular FormulaC11H10ClN3S
  • Average mass251.735 Da
  • Monoisotopic mass251.028397 Da
  • ChemSpider ID1217105

More details:

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

2-Pyrimidinamine, 5-[(4-chlorophenyl)thio]-4-methyl- [ACD/Index Name]
5-[(4-Chlorophenyl)sulfanyl]-4-methyl-2-pyrimidinamine [ACD/IUPAC Name]
5-[(4-Chlorophényl)sulfanyl]-4-méthyl-2-pyrimidinamine [French] [ACD/IUPAC Name]
5-[(4-Chlorphenyl)sulfanyl]-4-methyl-2-pyrimidinamin [German] [ACD/IUPAC Name]
338417-76-8 [RN]
5-((4-chlorophenyl)thio)-4-methylpyrimidin-2-amine
5-[(4-chlorophenyl)sulfanyl]-4-methyl-2-pyrimidinylamine
5-[(4-chlorophenyl)sulfanyl]-4-methylpyrimidin-2-amine
MFCD00138922 [MDL number]

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

ZINC01387378 [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: 450.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 226.1±31.5 °C
    Index of Refraction: 1.679
    Molar Refractivity: 68.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 237.81
    ACD/KOC (pH 5.5): 1745.78
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 238.82
    ACD/KOC (pH 7.4): 1753.14
    Polar Surface Area: 77 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 71.0±5.0 dyne/cm
    Molar Volume: 180.6±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-007  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  30.7
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.513E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -6.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2662
   Biowin2 (Non-Linear Model)     :   0.0196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2265  (months      )
   Biowin4 (Primary Survey Model) :   3.1423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1057
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6929
 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):  0.00221 Pa (1.66E-005 mm Hg)
  Log Koa (Koawin est  ): 9.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.000809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0467 
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.0608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7843 E-12 cm3/molecule-sec
      Half-Life =     1.577 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  887.1
      Log Koc:  2.948 

 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 = 1.894 (BCF = 78.38)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.339E+004  hours   (2225 days)
    Half-Life from Model Lake : 5.826E+005  hours   (2.427E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.0777          37.8         1000       
   Water     10              1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.622           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


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