ChemSpider 2D Image | Coelenterazine | C26H21N3O3

Coelenterazine

  • Molecular FormulaC26H21N3O3
  • Average mass423.463 Da
  • Monoisotopic mass423.158295 Da
  • ChemSpider ID2728

More details:






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

2-(4-Hydroxybenzyl)-6-(4-hydroxyphenyl)-8-benzyl-3,7-dihydroimidazo(1,2-a)pyrazin-3-one
3O1CB88RRD
55779-48-1 [RN]
8-Benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-on [German] [ACD/IUPAC Name]
8-Benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one [ACD/IUPAC Name]
8-Benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphényl)imidazo[1,2-a]pyrazin-3(7H)-one [French] [ACD/IUPAC Name]
Coelenterazine [Wiki]
Imidazo(1,2-a)pyrazin-3(7H)-one, 6-(4-hydroxyphenyl)-2-((4-hydroxyphenyl)methyl)-8-(phenylmethyl)-
Imidazo[1,2-a]pyrazin-3(7H)-one, 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)- [ACD/Index Name]
(4aS,4bR,8S,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methyl-1-pyrrolidin-1-iumyl)-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-naphtho[2,1-f]quinolin-1-ium diiodide
More...

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

C15037 [DBID]
C2230_SIGMA [DBID]
CHEBI:16531 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 641.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 341.7±34.3 °C
Index of Refraction: 1.689
Molar Refractivity: 122.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 5.03
ACD/KOC (pH 5.5): 38.19
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 111.90
ACD/KOC (pH 7.4): 850.44
Polar Surface Area: 85 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 320.3±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-017  (Modified Grain method)
    Subcooled liquid VP: 1.5E-014 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):  0.4657
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.429E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -17.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3790
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2186  (months      )
   Biowin4 (Primary Survey Model) :   3.4327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2577
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7326
 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):  2E-012 Pa (1.5E-014 mm Hg)
  Log Koa (Koawin est  ): 22.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+006 
       Octanol/air (Koa) model:  5.57E+009 
   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 = 205.6817 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.237500 E-17 cm3/molecule-sec
      Half-Life =     0.354 Days (at 7E11 mol/cm3)
      Half-Life =      8.495 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    :  3.898E+007
      Log Koc:  7.591 

 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 = 3.134 (BCF = 1360)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.17E+016  hours   (4.874E+014 days)
    Half-Life from Model Lake : 1.276E+017  hours   (5.317E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       4.92e-005       1.09         1000       
   Water     6.24            1.44e+003    1000       
   Soil      75.5            2.88e+003    1000       
   Sediment  18.2            1.3e+004     0          
     Persistence Time: 3.47e+003 hr




                    

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