ChemSpider 2D Image | 3-(2,5-Dimethyl-1H-pyrrol-1-yl)-5-(2-thienyl)thieno[2,3-d]pyrimidin-4(3H)-one | C16H13N3OS2

3-(2,5-Dimethyl-1H-pyrrol-1-yl)-5-(2-thienyl)thieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC16H13N3OS2
  • Average mass327.424 Da
  • Monoisotopic mass327.049988 Da
  • ChemSpider ID1258875

More details:

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

3-(2,5-Dimethyl-1H-pyrrol-1-yl)-5-(2-thienyl)thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
3-(2,5-Dimethyl-1H-pyrrol-1-yl)-5-(2-thienyl)thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
3-(2,5-Diméthyl-1H-pyrrol-1-yl)-5-(2-thiényl)thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(3H)-one, 3-(2,5-dimethyl-1H-pyrrol-1-yl)-5-(2-thienyl)- [ACD/Index Name]
3-(2,5-dimethyl-1H-pyrrol-1-yl)-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
3-(2,5-dimethyl-1H-pyrrol-1-yl)-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(3H)-one
3-(2,5-dimethylpyrrol-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
3-(2,5-dimethylpyrrolyl)-5-(2-thienyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-one
379243-18-2 [RN]

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

IFLab1_004983 [DBID]
MLS000097669 [DBID]
SMR000061693 [DBID]
ZINC01465689 [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: 554.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.3±32.9 °C
    Index of Refraction: 1.757
    Molar Refractivity: 93.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 190.74
    ACD/KOC (pH 5.5): 1492.60
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 190.74
    ACD/KOC (pH 7.4): 1492.60
    Polar Surface Area: 94 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 59.6±7.0 dyne/cm
    Molar Volume: 227.0±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-010  (Modified Grain method)
    Subcooled liquid VP: 3.1E-008 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):  31.2
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.446E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -10.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7010
   Biowin2 (Non-Linear Model)     :   0.3807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3259  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2383  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1193
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4187
 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):  4.13E-006 Pa (3.1E-008 mm Hg)
  Log Koa (Koawin est  ): 13.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  2.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.4260 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.381 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.518E+005
      Log Koc:  5.181 

 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 = 1.494 (BCF = 31.19)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.207E+008  hours   (3.003E+007 days)
    Half-Life from Model Lake : 7.862E+009  hours   (3.276E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.000462        0.791        1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.223           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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