ChemSpider 2D Image | Cypridina luciferin | C13H11N3O

Cypridina luciferin

  • Molecular FormulaC13H11N3O
  • Average mass225.246 Da
  • Monoisotopic mass225.090210 Da
  • ChemSpider ID4331266

More details:

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

19953-58-3 [RN]
2-Methyl-6-phenylimidazo[1,2-a]pyrazin-3(7H)-on [German] [ACD/IUPAC Name]
2-Methyl-6-phenylimidazo[1,2-a]pyrazin-3(7H)-one [ACD/IUPAC Name]
2-Méthyl-6-phénylimidazo[1,2-a]pyrazin-3(7H)-one [French] [ACD/IUPAC Name]
Cypridina luciferin
Imidazo[1,2-a]pyrazin-3(7H)-one, 2-methyl-6-phenyl- [ACD/Index Name]
[19953-58-3] [RN]
102146-00-9 [RN]
2-methyl-6-phenyl-3,7-dihydroimidazo(1,2-a)pyrazin-3-one
2-Methyl-6-phenyl-3,7-dihydroimidazo[1,2-a]pyrazin-3(7H)-one
More...

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

19953-58-3/102146-00-9 [DBID]
76489_FLUKA [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 345.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 162.8±30.7 °C
Index of Refraction: 1.682
Molar Refractivity: 65.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.92
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.49
ACD/KOC (pH 7.4): 59.12
Polar Surface Area: 45 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 173.0±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-007  (Modified Grain method)
    Subcooled liquid VP: 6.62E-006 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):  662.5
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.976E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -7.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1324
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7764  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2558
   Biowin6 (MITI Non-Linear Model):   0.0631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0401
 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):  0.000883 Pa (6.62E-006 mm Hg)
  Log Koa (Koawin est  ): 9.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0034 
       Octanol/air (Koa) model:  0.000617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  0.047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.4180 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5061
      Log Koc:  3.704 

 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 = 0.822 (BCF = 6.632)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.449E+005  hours   (3.937E+004 days)
    Half-Life from Model Lake : 1.031E+007  hours   (4.295E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.00943         1.8          1000       
   Water     24.1            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.0908          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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