ChemSpider 2D Image | tisopurine | C5H4N4S

tisopurine

  • Molecular FormulaC5H4N4S
  • Average mass152.177 Da
  • Monoisotopic mass152.015671 Da
  • ChemSpider ID580886

More details:






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

1,2-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-thion [German] [ACD/IUPAC Name]
1,2-Dihydro-4H-pyrazolo[3,4-d]pyrimidine-4-thione [ACD/IUPAC Name]
1,2-Dihydro-4H-pyrazolo[3,4-d]pyrimidine-4-thione [French] [ACD/IUPAC Name]
1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-thion [German] [ACD/IUPAC Name]
1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidine-4-thione [ACD/IUPAC Name]
1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidine-4-thione [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidine-4-thiol [ACD/Index Name] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidine-4-thiol [French] [ACD/Index Name] [ACD/IUPAC Name]
226-251-8 [EINECS]
3842
More...

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

AI3-62083 [DBID]
AIDS045555 [DBID]
AIDS-045555 [DBID]
DO 970 [DBID]
NSC 1392 [DBID]
NSC1392 [DBID]
ZERO/004542 [DBID]
ZINC00155001 [DBID]
ZINC05226131 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 290.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 129.6±22.6 °C
Index of Refraction: 1.942
Molar Refractivity: 40.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.35
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.53
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.59
Polar Surface Area: 81 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 75.4±7.0 dyne/cm
Molar Volume: 83.4±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-008  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  4119
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8015e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.540E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -8.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.7001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8629  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0949
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8020
 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):  0.000432 Pa (3.24E-006 mm Hg)
  Log Koa (Koawin est  ): 8.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00694 
       Octanol/air (Koa) model:  5.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.201 
       Mackay model           :  0.357 
       Octanol/air (Koa) model:  0.00455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.0800 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 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): 0.279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.81
      Log Koc:  1.868 

 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: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.885E+006  hours   (3.285E+005 days)
    Half-Life from Model Lake : 8.601E+007  hours   (3.584E+006 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       0.0028          1.41         1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 576 hr




                    

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