ChemSpider 2D Image | 2-([1]Benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxyphenyl)acetamide | C19H15N3O3S

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

  • Molecular FormulaC19H15N3O3S
  • Average mass365.406 Da
  • Monoisotopic mass365.083405 Da
  • ChemSpider ID578254

More details:

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

2-([1]Benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-([1]Benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-([1]Benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(benzofuro[3,2-d]pyrimidin-4-ylthio)-N-(2-methoxyphenyl)- [ACD/Index Name]
2-([1]benzofuro[3,2-d]pyrimidin-4-ylthio)-N-(2-methoxyphenyl)acetamide
2-(benzofuro[3,2-d]pyrimidin-4-ylthio)-N-(2-methoxyphenyl)acetamide
848222-10-6 [RN]
N-(2-methoxyphenyl)-2-{8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylsulfanyl}acetamide

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

MLS000039530 [DBID]
SMR000035237 [DBID]
ZINC02425434 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 592.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 312.1±28.7 °C
    Index of Refraction: 1.719
    Molar Refractivity: 102.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 306.22
    ACD/KOC (pH 5.5): 2094.58
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 306.24
    ACD/KOC (pH 7.4): 2094.74
    Polar Surface Area: 103 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 73.9±5.0 dyne/cm
    Molar Volume: 258.6±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-012  (Modified Grain method)
    Subcooled liquid VP: 3.49E-010 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):  1.465
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.431E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -14.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0476
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2212  (months      )
   Biowin4 (Primary Survey Model) :   3.6802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2659
   Biowin6 (MITI Non-Linear Model):   0.0492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2882
 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):  4.65E-008 Pa (3.49E-010 mm Hg)
  Log Koa (Koawin est  ): 17.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  64.5 
       Octanol/air (Koa) model:  3.33E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3124 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.625E+004
      Log Koc:  4.211 

 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 = 1.484 (BCF = 30.51)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.954E+012  hours   (3.731E+011 days)
    Half-Life from Model Lake : 9.767E+013  hours   (4.07E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       2.77e-006       12           1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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