ChemSpider 2D Image | 7-Methylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(1H)-one | C10H7N3OS

7-Methylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(1H)-one

  • Molecular FormulaC10H7N3OS
  • Average mass217.247 Da
  • Monoisotopic mass217.030975 Da
  • ChemSpider ID716170

More details:

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

7-Methylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
7-Methylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
7-Méthylpyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
7-Methylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
Pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(1H)-one, 7-methyl- [ACD/Index Name]
pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one, 7-methyl-
326915-53-1 [RN]
7-methyl-1H-pyrido[2,3]thieno[2,4-d]pyrimidin-4-one
GDMPYBFFQIZIHQ-UHFFFAOYSA-N

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

AM-807/25099027 [DBID]
ZINC00335581 [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: 432.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 215.5±31.5 °C
    Index of Refraction: 1.833
    Molar Refractivity: 58.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 83 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 68.6±7.0 dyne/cm
    Molar Volume: 133.1±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-009  (Modified Grain method)
    Subcooled liquid VP: 8.04E-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):  4200
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9561e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.010E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -11.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4650
   Biowin2 (Non-Linear Model)     :   0.1968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5093  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0215
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0351
 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):  1.07E-005 Pa (8.04E-008 mm Hg)
  Log Koa (Koawin est  ): 13.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  2.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3768 E-12 cm3/molecule-sec
      Half-Life =     0.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.272E+004
      Log Koc:  4.356 

 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 = 0.137 (BCF = 1.37)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.082E+010  hours   (1.284E+009 days)
    Half-Life from Model Lake : 3.362E+011  hours   (1.401E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  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       5.65e-006       13.2         1000       
   Water     39.6            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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