ChemSpider 2D Image | 2-{[2-(4-Methylphenoxy)ethyl]sulfanyl}-4,6-pyrimidinediamine | C13H16N4OS

2-{[2-(4-Methylphenoxy)ethyl]sulfanyl}-4,6-pyrimidinediamine

  • Molecular FormulaC13H16N4OS
  • Average mass276.357 Da
  • Monoisotopic mass276.104492 Da
  • ChemSpider ID1714538

More details:

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

2-{[2-(4-Methylphenoxy)ethyl]sulfanyl}-4,6-pyrimidindiamin [German] [ACD/IUPAC Name]
2-{[2-(4-Methylphenoxy)ethyl]sulfanyl}-4,6-pyrimidinediamine [ACD/IUPAC Name]
2-{[2-(4-Méthylphénoxy)éthyl]sulfanyl}-4,6-pyrimidinediamine [French] [ACD/IUPAC Name]
2-{[2-(4-methylphenoxy)ethyl]sulfanyl}pyrimidine-4,6-diamine
4,6-Pyrimidinediamine, 2-[[2-(4-methylphenoxy)ethyl]thio]- [ACD/Index Name]
2-([2-(4-METHYLPHENOXY)ETHYL]SULFANYL)PYRIMIDINE-4,6-DIAMINE
2-(2-p-Tolyloxy-ethylsulfanyl)-pyrimidine-4,6-diamine
2-[2-(4-methylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine
2-{[2-(4-methylphenoxy)ethyl]thio}-4,6-pyrimidinediamine
2-{[2-(4-methylphenoxy)ethyl]thio}pyrimidine-4,6-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15434549 [DBID]
BAS 02609110 [DBID]
ZINC02996670 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 534.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.2±28.7 °C
    Index of Refraction: 1.658
    Molar Refractivity: 77.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 36.46
    ACD/KOC (pH 5.5): 408.90
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.47
    ACD/KOC (pH 7.4): 599.61
    Polar Surface Area: 112 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 71.6±5.0 dyne/cm
    Molar Volume: 211.6±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-008  (Modified Grain method)
    Subcooled liquid VP: 5.9E-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):  832.6
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2343 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.110E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -12.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3351
   Biowin2 (Non-Linear Model)     :   0.1296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1856  (months      )
   Biowin4 (Primary Survey Model) :   3.2408  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0488
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3385
 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):  7.87E-005 Pa (5.9E-007 mm Hg)
  Log Koa (Koawin est  ): 14.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0381 
       Octanol/air (Koa) model:  77.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.579 
       Mackay model           :  0.753 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.6420 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.666 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1240
      Log Koc:  3.093 

 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 = 0.477 (BCF = 2.998)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.715E+011  hours   (1.548E+010 days)
    Half-Life from Model Lake : 4.053E+012  hours   (1.689E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       6.84e-008       1.1          1000       
   Water     34              1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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