ChemSpider 2D Image | 4-[8-Benzyl-2-hydroperoxy-2-(2-naphthylmethyl)-3-oxo-2,3,7,8-tetrahydroimidazo[1,2-a]pyrazin-6-yl]phenolate | C30H24N3O4

4-[8-Benzyl-2-hydroperoxy-2-(2-naphthylmethyl)-3-oxo-2,3,7,8-tetrahydroimidazo[1,2-a]pyrazin-6-yl]phenolate

  • Molecular FormulaC30H24N3O4
  • Average mass490.530 Da
  • Monoisotopic mass490.177216 Da
  • ChemSpider ID21240286
  • Charge - Charge


More details:






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

4-[8-Benzyl-2-hydroperoxy-2-(2-naphthylmethyl)-3-oxo-2,3,7,8-tetrahydroimidazo[1,2-a]pyrazin-6-yl]phenolat [German] [ACD/IUPAC Name]
4-[8-Benzyl-2-hydroperoxy-2-(2-naphthylmethyl)-3-oxo-2,3,7,8-tetrahydroimidazo[1,2-a]pyrazin-6-yl]phenolate [ACD/IUPAC Name]
4-[8-Benzyl-2-hydroperoxy-2-(2-naphtylméthyl)-3-oxo-2,3,7,8-tétrahydroimidazo[1,2-a]pyrazin-6-yl]phénolate [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyrazin-3(2H)-one, 7,8-dihydro-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(2-naphthalenylmethyl)-8-(phenylmethyl)-, ion(1-) [ACD/Index Name]

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

Density:
Boiling Point: 738.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.1±3.0 kJ/mol
Flash Point: 400.4±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4369.08
ACD/KOC (pH 5.5): 13990.22
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2229.44
ACD/KOC (pH 7.4): 7138.88
Polar Surface Area: 97 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-019  (Modified Grain method)
    Subcooled liquid VP: 1.52E-015 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):  5.745
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025551 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Peroxy Acids
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.759E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -19.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0468
   Biowin2 (Non-Linear Model)     :   0.8775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7997  (months      )
   Biowin4 (Primary Survey Model) :   3.1413  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4197
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3944
 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):  2.03E-013 Pa (1.52E-015 mm Hg)
  Log Koa (Koawin est  ): 22.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+007 
       Octanol/air (Koa) model:  1.63E+010 
   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 = 226.3618 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 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
   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    :  8.109E+008
      Log Koc:  8.909 

 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 = 1.761 (BCF = 57.72)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.215E+018  hours   (9.23E+016 days)
    Half-Life from Model Lake : 2.417E+019  hours   (1.007E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       4.31e-006       1.04         1000       
   Water     9.93            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.403           1.3e+004     0          
     Persistence Time: 2.75e+003 hr




                    

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