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Search term: MF = 'C_{10}H_{9}N_{3}O_{2}S_{2}'
ChemSpider 2D Image | 6-Amino-2-{[2-oxo-2-(2-thienyl)ethyl]sulfanyl}-4(1H)-pyrimidinone | C10H9N3O2S2

6-Amino-2-{[2-oxo-2-(2-thienyl)ethyl]sulfanyl}-4(1H)-pyrimidinone

  • Molecular FormulaC10H9N3O2S2
  • Average mass267.327 Da
  • Monoisotopic mass267.013611 Da
  • ChemSpider ID605123

More details:

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

4(1H)-Pyrimidinone, 6-amino-2-[[2-oxo-2-(2-thienyl)ethyl]thio]- [ACD/Index Name]
6-Amino-2-{[2-oxo-2-(2-thienyl)ethyl]sulfanyl}-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-Amino-2-{[2-oxo-2-(2-thienyl)ethyl]sulfanyl}-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-Amino-2-{[2-oxo-2-(2-thiényl)éthyl]sulfanyl}-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-(4-AMINO-6-HYDROXYPYRIMIDIN-2-YL)SULFANYL-1-THIOPHEN-2-YLETHANONE
2-(4-Amino-6-hydroxy-pyrimidin-2-ylsulfanyl)-1-thiophen-2-yl-ethanone
2-[(4-amino-6-hydroxy-2-pyrimidinyl)thio]-1-(2-thienyl)ethanone
2-[(4-AMINO-6-HYDROXYPYRIMIDIN-2-YL)SULFANYL]-1-(THIOPHEN-2-YL)ETHAN-1-ONE
2-[(4-amino-6-hydroxypyrimidin-2-yl)sulfanyl]-1-(thiophen-2-yl)ethanone
334500-80-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_001903 [DBID]
ZINC05043387 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 479.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.6±31.5 °C
    Index of Refraction: 1.766
    Molar Refractivity: 68.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.66
    ACD/LogD (pH 5.5): 0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 34.64
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 30.89
    Polar Surface Area: 138 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 73.9±7.0 dyne/cm
    Molar Volume: 166.4±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) =  -0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-011  (Modified Grain method)
    Subcooled liquid VP: 5.24E-009 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):  5.106e+004
       log Kow used: -0.50 (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:
       Aliphatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.535E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.50  (KowWin est)
  Log Kaw used:  -14.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7809
   Biowin2 (Non-Linear Model)     :   0.4675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6104  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1481
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2877
 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):  6.99E-007 Pa (5.24E-009 mm Hg)
  Log Koa (Koawin est  ): 14.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29 
       Octanol/air (Koa) model:  61.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.8008 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.158 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2165
      Log Koc:  3.336 

 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: -0.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.078E+013  hours   (1.283E+012 days)
    Half-Life from Model Lake : 3.358E+014  hours   (1.399E+013 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       1.1e-007        2.28         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

    Click to predict properties on the Chemicalize site


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