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ChemSpider 2D Image | 5-(2,3-Dihydro-1,4-benzodioxin-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one | C14H10N2O3S

5-(2,3-Dihydro-1,4-benzodioxin-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one

  • Molecular FormulaC14H10N2O3S
  • Average mass286.306 Da
  • Monoisotopic mass286.041199 Da
  • ChemSpider ID2174503

More details:

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

5-(2,3-Dihydro-1,4-benzodioxin-2-yl)thieno[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
5-(2,3-Dihydro-1,4-benzodioxin-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
5-(2,3-Dihydro-1,4-benzodioxin-2-yl)thiéno[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(3H)-one, 5-(2,3-dihydro-1,4-benzodioxin-2-yl)- [ACD/Index Name]
406190-16-7 [RN]
5-(2,3-dihydro-1,4-benzodioxin-2-yl)thieno[2,3-d]pyrimidin-4(3H)-one
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one
5-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
MFCD02320473

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

BAS 03375224 [DBID]
ChemDiv2_000893 [DBID]
MLS000062182 [DBID]
SMR000070987 [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: 532.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.7±30.1 °C
    Index of Refraction: 1.775
    Molar Refractivity: 74.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 8.83
    ACD/KOC (pH 5.5): 165.48
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 8.83
    ACD/KOC (pH 7.4): 165.47
    Polar Surface Area: 88 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 66.5±7.0 dyne/cm
    Molar Volume: 178.2±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-012  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  130.2
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -11.996  (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)         :   1.0852
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7943  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4410
   Biowin6 (MITI Non-Linear Model):   0.2247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0996
 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):  1.49E-007 Pa (1.12E-009 mm Hg)
  Log Koa (Koawin est  ): 14.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.1 
       Octanol/air (Koa) model:  61.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.2284 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.684 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1730
      Log Koc:  3.238 

 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 = 1.152 (BCF = 14.19)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.011E+010  hours   (1.671E+009 days)
    Half-Life from Model Lake : 4.375E+011  hours   (1.823E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.000263        3.37         1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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