ChemSpider 2D Image | 2-pyrrolidin-1-yl[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one | C9H10N4OS

2-pyrrolidin-1-yl[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one

  • Molecular FormulaC9H10N4OS
  • Average mass222.267 Da
  • Monoisotopic mass222.057526 Da
  • ChemSpider ID11852999

More details:

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

2-(1-Pyrrolidinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-on [German] [ACD/IUPAC Name]
2-(1-Pyrrolidinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one [ACD/IUPAC Name]
2-(1-Pyrrolidinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one [French] [ACD/IUPAC Name]
2-pyrrolidin-1-yl[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one
Thiazolo[4,5-d]pyrimidin-7(6H)-one, 2-(1-pyrrolidinyl)- [ACD/Index Name]
2-(1-pyrrolidinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one
2-(pyrrolidin-1-yl)[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one
2-(pyrrolidin-1-yl)-6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
2-(pyrrolidin-1-yl)thiazolo[4,5-d]pyrimidin-7(6H)-one
2-pyrrolidin-1-yl-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.864
    Molar Refractivity: 58.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.37
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.56
    ACD/KOC (pH 5.5): 47.80
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.56
    ACD/KOC (pH 7.4): 47.80
    Polar Surface Area: 86 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 81.0±7.0 dyne/cm
    Molar Volume: 128.7±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-010  (Modified Grain method)
    Subcooled liquid VP: 5.68E-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):  1186
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9618e+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 :   3.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.662E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -12.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6466
   Biowin2 (Non-Linear Model)     :   0.5795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3990  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1840
   Biowin6 (MITI Non-Linear Model):   0.0462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2472
 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):  7.57E-006 Pa (5.68E-008 mm Hg)
  Log Koa (Koawin est  ): 14.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  93.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3383 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150.8
      Log Koc:  2.178 

 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 = 0.608 (BCF = 4.054)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.719E+011  hours   (1.133E+010 days)
    Half-Life from Model Lake : 2.966E+012  hours   (1.236E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       7.66e-007       8.46         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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