ChemSpider 2D Image | 5,7-Dimethyl-2-{[(4-methylphenyl)sulfanyl]methyl}imidazo[1,2-a]pyrimidine | C16H17N3S

5,7-Dimethyl-2-{[(4-methylphenyl)sulfanyl]methyl}imidazo[1,2-a]pyrimidine

  • Molecular FormulaC16H17N3S
  • Average mass283.391 Da
  • Monoisotopic mass283.114319 Da
  • ChemSpider ID654005

More details:

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

5,7-Dimethyl-2-{[(4-methylphenyl)sulfanyl]methyl}imidazo[1,2-a]pyrimidin [German] [ACD/IUPAC Name]
5,7-Dimethyl-2-{[(4-methylphenyl)sulfanyl]methyl}imidazo[1,2-a]pyrimidine [ACD/IUPAC Name]
5,7-Diméthyl-2-{[(4-méthylphényl)sulfanyl]méthyl}imidazo[1,2-a]pyrimidine [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyrimidine, 5,7-dimethyl-2-[[(4-methylphenyl)thio]methyl]- [ACD/Index Name]
1-[(5,7-dimethyl(4-hydroimidazo[1,2-a]pyrimidin-2-yl))methylthio]-4-methylbenzene
312614-26-9 [RN]
5,7-dimethyl-2-((p-tolylthio)methyl)imidazo[1,2-a]pyrimidine
5,7-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
AC1LF73Y
AGN-PC-0JVUIS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0001642 [DBID]
IFLab1_000443 [DBID]
ZINC00193620 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.646
    Molar Refractivity: 86.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 30.29
    ACD/KOC (pH 5.5): 202.32
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 294.63
    ACD/KOC (pH 7.4): 1968.10
    Polar Surface Area: 55 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 236.8±7.0 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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-009  (Modified Grain method)
    Subcooled liquid VP: 3.4E-007 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):  1.529
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.453E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -8.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7766
   Biowin2 (Non-Linear Model)     :   0.6717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2333  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0130
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8591
 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):  4.53E-005 Pa (3.4E-007 mm Hg)
  Log Koa (Koawin est  ): 13.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  9.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.705 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.1031 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6390
      Log Koc:  3.805 

 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 = 2.907 (BCF = 807.8)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.33E+007  hours   (1.387E+006 days)
    Half-Life from Model Lake : 3.632E+008  hours   (1.514E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.000837        1.15         1000       
   Water     9.56            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  10.8            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

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