ChemSpider 2D Image | 1-(4-Allyl-2-methyl-4H-pyrazolo[1,5-a]benzimidazol-3-yl)ethanone | C15H15N3O

1-(4-Allyl-2-methyl-4H-pyrazolo[1,5-a]benzimidazol-3-yl)ethanone

  • Molecular FormulaC15H15N3O
  • Average mass253.299 Da
  • Monoisotopic mass253.121506 Da
  • ChemSpider ID682851

More details:

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

1-(4-Allyl-2-methyl-4H-pyrazolo[1,5-a]benzimidazol-3-yl)ethanon [German] [ACD/IUPAC Name]
1-(4-Allyl-2-methyl-4H-pyrazolo[1,5-a]benzimidazol-3-yl)ethanone [ACD/IUPAC Name]
1-(4-Allyl-2-méthyl-4H-pyrazolo[1,5-a]benzimidazol-3-yl)éthanone [French] [ACD/IUPAC Name]
1-(8-Allyl-2-methyl-8H-3,3a,8-triaza-cyclopenta[a]inden-1-yl)-ethanone
Ethanone, 1-[2-methyl-4-(2-propen-1-yl)-4H-pyrazolo[1,5-a]benzimidazol-3-yl]- [ACD/Index Name]
1-(2-methyl-4-prop-2-enylpyrazolo[1,5-a]benzimidazol-3-yl)ethanone
1-[2-methyl-4-(prop-2-en-1-yl)-4H-pyrazolo[1,5-a]benzimidazol-3-yl]ethanone
1-[4-methyl-7-(prop-2-en-1-yl)-2,3,7-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-5-yl]ethan-1-one
1-[4-methyl-7-(prop-2-en-1-yl)-2,3,7-triazatricyclo[6.4.0.0,2,6]dodeca-1(8),3,5,9,11-pentaen-5-yl]ethan-1-one
332101-85-6 [RN]
More...

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

AE-848/32067028 [DBID]
BAS 01118134 [DBID]
ZINC00275106 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 282.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 124.6±27.3 °C
Index of Refraction: 1.638
Molar Refractivity: 75.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.91
ACD/KOC (pH 5.5): 1171.06
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.91
ACD/KOC (pH 7.4): 1171.07
Polar Surface Area: 39 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 44.2±7.0 dyne/cm
Molar Volume: 209.5±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-007  (Modified Grain method)
    Subcooled liquid VP: 2.27E-005 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):  5.04
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  218.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.600E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -10.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4832
   Biowin2 (Non-Linear Model)     :   0.0637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2873  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1035  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1342
   Biowin6 (MITI Non-Linear Model):   0.0302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6583
 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):  0.00303 Pa (2.27E-005 mm Hg)
  Log Koa (Koawin est  ): 13.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000991 
       Octanol/air (Koa) model:  8.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0346 
       Mackay model           :  0.0735 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.9226 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.730 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.054 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  236.2
      Log Koc:  2.373 

 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 = 0.753 (BCF = 5.662)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.451E+009  hours   (6.048E+007 days)
    Half-Life from Model Lake : 1.583E+010  hours   (6.598E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       5.15e-006       1.37         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.281           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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