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Search term: MF = 'C_{11}H_{11}N_{7}OS'
ChemSpider 2D Image | N~3~-7H-Purin-6-yl-N-1,3-thiazol-2-yl-beta-alaninamide | C11H11N7OS

N3-7H-Purin-6-yl-N-1,3-thiazol-2-yl-β-alaninamide

  • Molecular FormulaC11H11N7OS
  • Average mass289.316 Da
  • Monoisotopic mass289.074585 Da
  • ChemSpider ID21363608

More details:

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

N3-7H-Purin-6-yl-N-1,3-thiazol-2-yl-β-alaninamid [German] [ACD/IUPAC Name]
N3-7H-Purin-6-yl-N-1,3-thiazol-2-yl-β-alaninamide [ACD/IUPAC Name]
N3-7H-Purin-6-yl-N-1,3-thiazol-2-yl-β-alaninamide [French] [ACD/IUPAC Name]
Propanamide, 3-(7H-purin-6-ylamino)-N-2-thiazolyl- [ACD/Index Name]
1010914-99-4 [RN]
3-(7H-purin-6-ylamino)-N-(1,3-thiazol-2-yl)propanamide
3-(7H-Purin-6-ylamino)-N-thiazol-2-yl-propionamide

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.820
    Molar Refractivity: 77.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 4.94
    ACD/KOC (pH 5.5): 108.73
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.92
    ACD/KOC (pH 7.4): 108.24
    Polar Surface Area: 137 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 104.6±3.0 dyne/cm
    Molar Volume: 177.7±3.0 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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-013  (Modified Grain method)
    Subcooled liquid VP: 1.15E-010 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):  367.6
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.478e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.602E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -21.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5867
   Biowin2 (Non-Linear Model)     :   0.4253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0449
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3393
 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):  1.53E-008 Pa (1.15E-010 mm Hg)
  Log Koa (Koawin est  ): 21.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  196 
       Octanol/air (Koa) model:  1.05E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.6529 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  160.7
      Log Koc:  2.206 

 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: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.149E+019  hours   (3.395E+018 days)
    Half-Life from Model Lake : 8.889E+020  hours   (3.704E+019 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       2.26e-012       1.05         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 992 hr

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