ChemSpider 2D Image | (4-(Ethylamino)-2-(methylthio)pyrimidin-5-yl)methanol | C8H13N3OS

(4-(Ethylamino)-2-(methylthio)pyrimidin-5-yl)methanol

  • Molecular FormulaC8H13N3OS
  • Average mass199.273 Da
  • Monoisotopic mass199.077927 Da
  • ChemSpider ID8759525

More details:

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

(4-(Ethylamino)-2-(methylthio)pyrimidin-5-yl)methanol
[4-(Ethylamino)-2-(methylsulfanyl)-5-pyrimidinyl]methanol [ACD/IUPAC Name]
[4-(Ethylamino)-2-(methylsulfanyl)-5-pyrimidinyl]methanol [German] [ACD/IUPAC Name]
[4-(Éthylamino)-2-(méthylsulfanyl)-5-pyrimidinyl]méthanol [French] [ACD/IUPAC Name]
[4-(ethylamino)-2-(methylsulfanyl)pyrimidin-5-yl]methanol
185040-34-0 [RN]
5-Pyrimidinemethanol, 4-(ethylamino)-2-(methylthio)- [ACD/Index Name]
4-(ethylamino)-2-(methylthio)-5-Pyrimidinemethanol
4-(ethylamino)-2-(methylthio)-5-Pyrimidinemethanol???WS204199???
4-ethylamino-2-methylthio-5-pyrimidinemethanol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 404.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 198.6±25.9 °C
    Index of Refraction: 1.590
    Molar Refractivity: 54.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 5.12
    ACD/KOC (pH 5.5): 109.45
    ACD/LogD (pH 7.4): 1.28
    ACD/BCF (pH 7.4): 5.54
    ACD/KOC (pH 7.4): 118.50
    Polar Surface Area: 83 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 61.9±5.0 dyne/cm
    Molar Volume: 160.1±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-007  (Modified Grain method)
    Subcooled liquid VP: 8.78E-006 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):  2.513e+004
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.816E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -11.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5777
   Biowin2 (Non-Linear Model)     :   0.3520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7838  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5813  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1255
   Biowin6 (MITI Non-Linear Model):   0.0481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4551
 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):  0.00117 Pa (8.78E-006 mm Hg)
  Log Koa (Koawin est  ): 11.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00256 
       Octanol/air (Koa) model:  0.0849 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0847 
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8983 E-12 cm3/molecule-sec
      Half-Life =     0.770 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.989E+009  hours   (2.495E+008 days)
    Half-Life from Model Lake : 6.533E+010  hours   (2.722E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.55e-006       18.5         1000       
   Water     38              360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 586 hr

    Click to predict properties on the Chemicalize site


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