ChemSpider 2D Image | pyrido[2',3':4,5]thieno[2,3-d]pyrimidine-6,8-diol, 2-amino-4-(methylthio)- | C10H8N4O2S2

pyrido[2',3':4,5]thieno[2,3-d]pyrimidine-6,8-diol, 2-amino-4-(methylthio)-

  • Molecular FormulaC10H8N4O2S2
  • Average mass280.326 Da
  • Monoisotopic mass280.008881 Da
  • ChemSpider ID1435773

More details:

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

2-Amino-6-hydroxy-4-(methylsulfanyl)pyrido[2',3':4,5]thieno[2,3-d]pyrimidin-8(5H)-on [German] [ACD/IUPAC Name]
2-Amino-6-hydroxy-4-(methylsulfanyl)pyrido[2',3':4,5]thieno[2,3-d]pyrimidin-8(5H)-one [ACD/IUPAC Name]
2-Amino-6-hydroxy-4-(méthylsulfanyl)pyrido[2',3':4,5]thiéno[2,3-d]pyrimidin-8(5H)-one [French] [ACD/IUPAC Name]
Pyrido[2',3':4,5]thieno[2,3-d]pyrimidin-8(5H)-one, 2-amino-6-hydroxy-4-(methylthio)- [ACD/Index Name]
pyrido[2',3':4,5]thieno[2,3-d]pyrimidine-6,8-diol, 2-amino-4-(methylthio)-
290300-15-1 [RN]
2-amino-4-(methylsulfanyl)pyrido[2',3':4,5]thieno[2,3-d]pyrimidine-6,8-diol
2-Amino-4-methylsulfanyl-9-thia-1,3,5-triaza-fluorene-6,8-diol
2-amino-8-hydroxy-4-(methylthio)pyrido[2',3':4,5]thieno[2,3-d]pyrimidin-6(5H)-one
2-amino-8-hydroxy-4-methylsulfanyl-5H-pyrido[3,4]thieno[1,3-b]pyrimidin-6-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02215932 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 617.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 327.1±34.3 °C
    Index of Refraction: 1.855
    Molar Refractivity: 71.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 1.02
    ACD/BCF (pH 5.5): 2.08
    ACD/KOC (pH 5.5): 31.64
    ACD/LogD (pH 7.4): -0.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 155 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 121.3±5.0 dyne/cm
    Molar Volume: 158.6±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-013  (Modified Grain method)
    Subcooled liquid VP: 5.18E-011 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):  8069
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1047.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.897E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -13.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3122
   Biowin2 (Non-Linear Model)     :   0.0160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1517
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1318
 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):  6.91E-009 Pa (5.18E-011 mm Hg)
  Log Koa (Koawin est  ): 13.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  434 
       Octanol/air (Koa) model:  20.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.4498 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  21.79
      Log Koc:  1.338 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.487E+012  hours   (6.198E+010 days)
    Half-Life from Model Lake : 1.623E+013  hours   (6.761E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000225        1.16         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 991 hr

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