Found 2132 results

Search term: MF = 'C_{22}H_{22}N_{6}O'
ChemSpider 2D Image | 1-[3-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]-3,3-dimethyl-2-azetidinone | C22H22N6O

1-[3-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]-3,3-dimethyl-2-azetidinone

  • Molecular FormulaC22H22N6O
  • Average mass386.450 Da
  • Monoisotopic mass386.185516 Da
  • ChemSpider ID1223108

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

1-[3-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]-3,3-dimethyl-2-azetidinone
1-{3-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl}-3,3-dimethyl-2-azetidinon [German] [ACD/IUPAC Name]
1-{3-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl}-3,3-dimethyl-2-azetidinone [ACD/IUPAC Name]
1-{3-[2-(2,5-Diméthyl-1H-pyrrol-1-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phényl}-3,3-diméthyl-2-azétidinone [French] [ACD/IUPAC Name]
2-Azetidinone, 1-[3-[2-(2,5-dimethyl-1H-pyrrol-1-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]-3,3-dimethyl- [ACD/Index Name]
866050-64-8 [RN]
1-(3-(2-(2,5-DIMETHYL-1H-PYRROL-1-YL)(1,2,4)TRIAZOLO(1,5-A)PYRIMIDIN-7-YL)PHENYL)-3,3-DIMETHYL-2-AZETANONE
1-[3-[2-(2,5-Dimethylpyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]-3,3-dimethylazetidin-2-one
1-{3-[2-(2,5-dimethyl-1H-pyrrol-1-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl}-3,3-dimethyl-2-azetanone
1-{3-[2-(2,5-dimethyl-1H-pyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl}-3,3-dimethylazetidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01395099 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.707
    Molar Refractivity: 112.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 214.30
    ACD/KOC (pH 5.5): 1622.40
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 214.30
    ACD/KOC (pH 7.4): 1622.40
    Polar Surface Area: 68 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 53.1±7.0 dyne/cm
    Molar Volume: 289.7±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-013  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  26.42
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  251.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.989E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -17.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6991
   Biowin2 (Non-Linear Model)     :   0.4118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9291  (months      )
   Biowin4 (Primary Survey Model) :   3.2051  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0741
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8522
 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):  2.12E-008 Pa (1.59E-010 mm Hg)
  Log Koa (Koawin est  ): 20.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  142 
       Octanol/air (Koa) model:  5.01E+007 
   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 = 206.7556 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.038E+005
      Log Koc:  5.309 

 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 = 1.237 (BCF = 17.24)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.899E+016  hours   (1.208E+015 days)
    Half-Life from Model Lake : 3.163E+017  hours   (1.318E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       2.18e-009       1.24         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

    Click to predict properties on the Chemicalize site


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