ChemSpider 2D Image | N-(1,3-Benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl]acetamide | C22H18N4O5

N-(1,3-Benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl]acetamide

  • Molecular FormulaC22H18N4O5
  • Average mass418.402 Da
  • Monoisotopic mass418.127716 Da
  • ChemSpider ID18474749

More details:

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

N-(1,3-Benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl]acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl]acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-[2-(4-méthoxyphényl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl]acétamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrazine-5(4H)-acetamide, N-1,3-benzodioxol-5-yl-2-(4-methoxyphenyl)-4-oxo- [ACD/Index Name]
941955-90-4 [RN]
MFCD08540297
N-(2H-1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-a]pyrazin-5-yl]acetamide
N-1,3-benzodioxol-5-yl-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl]acetamide
N-Benzo[1,3]dioxol-5-yl-2-[2-(4-methoxy-phenyl)-4-oxo-4H-pyrazolo[1,5-a]pyrazin-5-yl]-acetamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 629.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 334.6±31.5 °C
Index of Refraction: 1.696
Molar Refractivity: 110.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.24
ACD/KOC (pH 5.5): 360.83
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.24
ACD/KOC (pH 7.4): 360.83
Polar Surface Area: 95 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 59.1±7.0 dyne/cm
Molar Volume: 288.1±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-015  (Modified Grain method)
    Subcooled liquid VP: 1.14E-012 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):  64.3
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.97E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -16.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3644
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9918  (months      )
   Biowin4 (Primary Survey Model) :   3.8863  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4540
   Biowin6 (MITI Non-Linear Model):   0.1081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8497
 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):  1.52E-010 Pa (1.14E-012 mm Hg)
  Log Koa (Koawin est  ): 18.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+004 
       Octanol/air (Koa) model:  4.53E+005 
   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 = 214.9043 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  2319
      Log Koc:  3.365 

 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 = 0.710 (BCF = 5.123)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.335E+015  hours   (5.563E+013 days)
    Half-Life from Model Lake : 1.457E+016  hours   (6.069E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.18e-005       1.09         1000       
   Water     27              1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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