ChemSpider 2D Image | c2-hydroperoxy-coelenterazine | C26H21N3O5

c2-hydroperoxy-coelenterazine

  • Molecular FormulaC26H21N3O5
  • Average mass455.462 Da
  • Monoisotopic mass455.148132 Da
  • ChemSpider ID4450257

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)imidazo[1,2-a]pyrazin-3(2H)-one
(2S)-8-Benzyl-2-hydroperoxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(2H)-on [German] [ACD/IUPAC Name]
(2S)-8-Benzyl-2-hydroperoxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(2H)-one [ACD/IUPAC Name]
(2S)-8-Benzyl-2-hydroperoxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphényl)imidazo[1,2-a]pyrazin-3(2H)-one [French] [ACD/IUPAC Name]
1161931-09-4 [RN]
c2-hydroperoxy-coelenterazine
Imidazo[1,2-a]pyrazin-3(2H)-one, 2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)-, (2S)- [ACD/Index Name]
8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE
CZH

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

Density: 1.4±0.1 g/cm3
Boiling Point: 726.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.3±3.0 kJ/mol
Flash Point: 393.1±35.7 °C
Index of Refraction: 1.684
Molar Refractivity: 125.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 497.54
ACD/KOC (pH 5.5): 2962.90
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 425.17
ACD/KOC (pH 7.4): 2531.91
Polar Surface Area: 115 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 329.3±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-018  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  2.597
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.292E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -20.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0260
   Biowin2 (Non-Linear Model)     :   0.9072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9114  (months      )
   Biowin4 (Primary Survey Model) :   3.1898  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3186
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2441
 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):  2.68E-013 Pa (2.01E-015 mm Hg)
  Log Koa (Koawin est  ): 23.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+007 
       Octanol/air (Koa) model:  2.44E+011 
   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 = 123.1365 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.042 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    :  2.095E+008
      Log Koc:  8.321 

 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 = 2.279 (BCF = 190.2)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.866E+018  hours   (2.861E+017 days)
    Half-Life from Model Lake :  7.49E+019  hours   (3.121E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       8.43e-007       1.8          1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.88            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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