ChemSpider 2D Image | 4-(5-Chloro-2-thienyl)-6-methyl-2-pyrimidinamine | C9H8ClN3S

4-(5-Chloro-2-thienyl)-6-methyl-2-pyrimidinamine

  • Molecular FormulaC9H8ClN3S
  • Average mass225.698 Da
  • Monoisotopic mass225.012741 Da
  • ChemSpider ID1214795

More details:

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

199864-44-3 [RN]
2-Pyrimidinamine, 4-(5-chloro-2-thienyl)-6-methyl- [ACD/Index Name]
4-(5-Chlor-2-thienyl)-6-methyl-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-(5-Chloro-2-thienyl)-6-methyl-2-pyrimidinamine [ACD/IUPAC Name]
4-(5-Chloro-2-thiényl)-6-méthyl-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-(5-Chlorothiophen-2-yl)-6-methylpyrimidin-2-amine
2-PYRIMIDINAMINE,4-(5-CHLORO-2-THIENYL)-6-METHYL-
4-(5-chloro-2-thienyl)-6-methyl-2-pyrimidinylamine
4-(5-chloro-2-thienyl)-6-methylpyrimidin-2-amine
MFCD03618006 [MDL number]

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

ZINC01384202 [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: 421.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.5±31.5 °C
    Index of Refraction: 1.658
    Molar Refractivity: 59.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.82
    ACD/KOC (pH 5.5): 649.52
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 60.24
    ACD/KOC (pH 7.4): 654.14
    Polar Surface Area: 80 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 161.2±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-006  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  173.1
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  353.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.985E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -5.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2786
   Biowin2 (Non-Linear Model)     :   0.0282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1799  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0447
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5021
 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):  0.00465 Pa (3.49E-005 mm Hg)
  Log Koa (Koawin est  ): 7.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000645 
       Octanol/air (Koa) model:  2.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0228 
       Mackay model           :  0.049 
       Octanol/air (Koa) model:  0.00176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3994 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  260.8
      Log Koc:  2.416 

 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 = 1.345 (BCF = 22.13)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7038  hours   (293.3 days)
    Half-Life from Model Lake : 7.691E+004  hours   (3204 days)

 Removal In Wastewater Treatment:
    Total removal:               3.65  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.201           5.42         1000       
   Water     20.3            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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