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Search term: GBQIZWUDYPHFAX (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 8-(2-Chlorobenzyl)-2,5-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidine | C17H17ClN4

8-(2-Chlorobenzyl)-2,5-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidine

  • Molecular FormulaC17H17ClN4
  • Average mass312.797 Da
  • Monoisotopic mass312.114166 Da
  • ChemSpider ID1224031

More details:






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

6H-Pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidine, 8-[(2-chlorophenyl)methyl]-7,8-dihydro-2,5-dimethyl- [ACD/Index Name]
8-(2-Chlorbenzyl)-2,5-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin [German] [ACD/IUPAC Name]
8-(2-Chlorobenzyl)-2,5-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidine [ACD/IUPAC Name]
8-(2-Chlorobenzyl)-2,5-diméthyl-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidine [French] [ACD/IUPAC Name]
3-[(2-chlorophenyl)methyl]-7,11-dimethyl-1,3,8,12-tetraazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
860610-80-6 [RN]
MFCD03787165 [MDL number]

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

ZINC01396356 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.697
    Molar Refractivity: 88.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 150.67
    ACD/KOC (pH 5.5): 965.55
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 377.76
    ACD/KOC (pH 7.4): 2420.87
    Polar Surface Area: 33 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 230.8±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) =  4.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  431.68  (Adapted Stein & Brown method)
        Melting Pt (deg C):  180.68  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.34E-008  (Modified Grain method)
        Subcooled liquid VP: 1.39E-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):  1.501
           log Kow used: 4.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  48.237 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.18E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.158E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.49  (KowWin est)
      Log Kaw used:  -9.674  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.164
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3750
       Biowin2 (Non-Linear Model)     :   0.0191
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8220  (months      )
       Biowin4 (Primary Survey Model) :   2.7375  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2648
       Biowin6 (MITI Non-Linear Model):   0.0017
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.1109
     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):  0.000185 Pa (1.39E-006 mm Hg)
      Log Koa (Koawin est  ): 14.164
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0162 
           Octanol/air (Koa) model:  35.8 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.369 
           Mackay model           :  0.564 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 218.2023 E-12 cm3/molecule-sec
          Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.588 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.252E+004
          Log Koc:  4.098 
    
     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 = 2.760 (BCF = 575.6)
           log Kow used: 4.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.999E+008  hours   (8.329E+006 days)
        Half-Life from Model Lake : 2.181E+009  hours   (9.086E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              55.50  percent
        Total biodegradation:        0.52  percent
        Total sludge adsorption:    54.98  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       4.06e-005       1.18         1000       
       Water     7.7             1.44e+003    1000       
       Soil      84.9            2.88e+003    1000       
       Sediment  7.43            1.3e+004     0          
         Persistence Time: 3.09e+003 hr
    
    
    
    
                        

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