ChemSpider 2D Image | 7,8-Dihydro[1,3]thiazolo[3,2-e]purin-4(1H)-one | C7H6N4OS

7,8-Dihydro[1,3]thiazolo[3,2-e]purin-4(1H)-one

  • Molecular FormulaC7H6N4OS
  • Average mass194.214 Da
  • Monoisotopic mass194.026230 Da
  • ChemSpider ID119606

More details:

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

7,8-Dihydro[1,3]thiazolo[3,2-e]purin-4(1H)-on [German] [ACD/IUPAC Name]
7,8-Dihydro[1,3]thiazolo[3,2-e]purin-4(1H)-one [ACD/IUPAC Name]
7,8-Dihydro[1,3]thiazolo[3,2-e]purin-4(1H)-one [French] [ACD/IUPAC Name]
Thiazolo[3,2-e]purin-4(1H)-one, 7,8-dihydro- [ACD/Index Name]
1H,4H,7H,8H-[1,3]THIAZOLO[2,3-H]PURIN-4-ONE
1H,7H,8H-[1,3]THIAZOLO[2,3-H]PURIN-4-ONE
3-hydro-7H,8H-1,3-thiazolidino[2,3-i]purin-4-one
7,8-DIHYDROTHIAZOLE[3,2-E]HYPOXANTHINE
7,8-Dihydrothiazolo(3,2-e)purin-4(1H)-one
86870-52-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NPT 16416 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 517.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.6±32.9 °C
Index of Refraction: 2.023
Molar Refractivity: 48.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.11
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.19
Polar Surface Area: 85 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 105.2±7.0 dyne/cm
Molar Volume: 96.4±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) =  -0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-008  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  1.688e+005
       log Kow used: -0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.813E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.66  (KowWin est)
  Log Kaw used:  -12.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4209
   Biowin2 (Non-Linear Model)     :   0.1584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0256
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3577
 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):  0.000208 Pa (1.56E-006 mm Hg)
  Log Koa (Koawin est  ): 11.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.343 
       Mackay model           :  0.536 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5122 E-12 cm3/molecule-sec
      Half-Life =     0.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1065
      Log Koc:  3.028 

 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: -0.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.942E+010  hours   (3.309E+009 days)
    Half-Life from Model Lake : 8.664E+011  hours   (3.61E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       2.44e-007       10.5         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 975 hr

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