ChemSpider 2D Image | 2-({[1-(2,4-Dimethylphenyl)-1H-tetrazol-5-yl]methyl}sulfanyl)-4,6-dimethylpyrimidine | C16H18N6S

2-({[1-(2,4-Dimethylphenyl)-1H-tetrazol-5-yl]methyl}sulfanyl)-4,6-dimethylpyrimidine

  • Molecular FormulaC16H18N6S
  • Average mass326.419 Da
  • Monoisotopic mass326.131378 Da
  • ChemSpider ID12267362

More details:

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

2-({[1-(2,4-Dimethylphenyl)-1H-tetrazol-5-yl]methyl}sulfanyl)-4,6-dimethylpyrimidin [German] [ACD/IUPAC Name]
2-({[1-(2,4-Dimethylphenyl)-1H-tetrazol-5-yl]methyl}sulfanyl)-4,6-dimethylpyrimidine [ACD/IUPAC Name]
2-({[1-(2,4-Diméthylphényl)-1H-tétrazol-5-yl]méthyl}sulfanyl)-4,6-diméthylpyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 2-[[[1-(2,4-dimethylphenyl)-1H-tetrazol-5-yl]methyl]thio]-4,6-dimethyl- [ACD/Index Name]
2-({[1-(2,4-dimethylphenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}sulfanyl)-4,6-dimethylpyrimidine
2-({[1-(2,4-dimethylphenyl)-1H-tetrazol-5-yl]methyl}thio)-4,6-dimethylpyrimidine
2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-4,6-dimethylpyrimidine
912899-90-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 522.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.8±32.9 °C
    Index of Refraction: 1.684
    Molar Refractivity: 94.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 103.03
    ACD/KOC (pH 5.5): 960.44
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 103.03
    ACD/KOC (pH 7.4): 960.50
    Polar Surface Area: 95 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 48.6±7.0 dyne/cm
    Molar Volume: 250.0±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-009  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  16.88
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  266.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.496E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -11.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8108
   Biowin2 (Non-Linear Model)     :   0.6642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1784  (months      )
   Biowin4 (Primary Survey Model) :   3.1027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1159
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0401
 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):  1.96E-005 Pa (1.47E-007 mm Hg)
  Log Koa (Koawin est  ): 14.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  54.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.847 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6768 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.315E+005
      Log Koc:  5.521 

 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 = 1.740 (BCF = 54.94)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.49E+009  hours   (2.704E+008 days)
    Half-Life from Model Lake :  7.08E+010  hours   (2.95E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       7.22e-006       9.28         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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