ChemSpider 2D Image | 2-([1]Benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetamide | C12H9N3O2S

2-([1]Benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetamide

  • Molecular FormulaC12H9N3O2S
  • Average mass259.284 Da
  • Monoisotopic mass259.041534 Da
  • ChemSpider ID2558134

More details:

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

2-([1]Benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetamid [German] [ACD/IUPAC Name]
2-([1]Benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetamide [ACD/IUPAC Name]
2-([1]Benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(benzofuro[3,2-d]pyrimidin-4-ylthio)- [ACD/Index Name]
2-([1]benzofuro[3,2-d]pyrimidin-4-ylthio)acetamide
2-(benzofuro[3,2-d]pyrimidin-4-ylthio)acetamide
2-{8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylsulfanyl}acetamide
847337-32-0 [RN]
AC1MNUYO
AGN-PC-0KS7JZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0057624 [DBID]
IFLab1_002755 [DBID]
MLS000101485 [DBID]
SMR000016163 [DBID]
ZINC03864928 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 520.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.6±27.3 °C
    Index of Refraction: 1.754
    Molar Refractivity: 71.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 10.01
    ACD/KOC (pH 5.5): 181.04
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 10.01
    ACD/KOC (pH 7.4): 181.04
    Polar Surface Area: 107 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 85.1±5.0 dyne/cm
    Molar Volume: 173.6±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-009  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  203.7
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4896.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.902E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -12.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9662
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7562  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3531
   Biowin6 (MITI Non-Linear Model):   0.1518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0049
 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):  2.09E-005 Pa (1.57E-007 mm Hg)
  Log Koa (Koawin est  ): 13.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.838 
       Mackay model           :  0.92 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2337 E-12 cm3/molecule-sec
      Half-Life =     0.952 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.879 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3176
      Log Koc:  3.502 

 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 = 0.114 (BCF = 1.301)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.461E+011  hours   (1.026E+010 days)
    Half-Life from Model Lake : 2.685E+012  hours   (1.119E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.13e-007       22.9         1000       
   Water     39.9            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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