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Search term: MF = 'C_{15}H_{10}N_{2}O_{2}S'
ChemSpider 2D Image | 4-[(2-Furylmethyl)sulfanyl][1]benzofuro[3,2-d]pyrimidine | C15H10N2O2S

4-[(2-Furylmethyl)sulfanyl][1]benzofuro[3,2-d]pyrimidine

  • Molecular FormulaC15H10N2O2S
  • Average mass282.317 Da
  • Monoisotopic mass282.046295 Da
  • ChemSpider ID3230017

More details:

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

4-[(2-Furylmethyl)sulfanyl][1]benzofuro[3,2-d]pyrimidin [German] [ACD/IUPAC Name]
4-[(2-Furylmethyl)sulfanyl][1]benzofuro[3,2-d]pyrimidine [ACD/IUPAC Name]
4-[(2-Furylméthyl)sulfanyl][1]benzofuro[3,2-d]pyrimidine [French] [ACD/IUPAC Name]
Benzofuro[3,2-d]pyrimidine, 4-[(2-furanylmethyl)thio]- [ACD/Index Name]
4-(furan-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
4-[(2-furylmethyl)thio][1]benzofuro[3,2-d]pyrimidine
4-[(furan-2-ylmethyl)sulfanyl][1]benzofuro[3,2-d]pyrimidine
847244-12-6 [RN]

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

ZINC05196494 [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: 459.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 231.9±27.3 °C
    Index of Refraction: 1.737
    Molar Refractivity: 79.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 194.53
    ACD/KOC (pH 5.5): 1513.78
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 194.53
    ACD/KOC (pH 7.4): 1513.80
    Polar Surface Area: 77 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 73.5±5.0 dyne/cm
    Molar Volume: 198.5±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-008  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  0.3587
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.555E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -7.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7451
   Biowin2 (Non-Linear Model)     :   0.7770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0775
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2433
 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):  0.000315 Pa (2.36E-006 mm Hg)
  Log Koa (Koawin est  ): 11.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  0.0399 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.256 
       Mackay model           :  0.433 
       Octanol/air (Koa) model:  0.761 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.6914 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.528E+004
      Log Koc:  4.931 

 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 = 2.480 (BCF = 301.9)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.846E+005  hours   (2.019E+004 days)
    Half-Life from Model Lake : 5.287E+006  hours   (2.203E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.0171          2.3          1000       
   Water     11.8            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  3.78            8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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