ChemSpider 2D Image | Coelenteramine | C17H15N3O

Coelenteramine

  • Molecular FormulaC17H15N3O
  • Average mass277.320 Da
  • Monoisotopic mass277.121521 Da
  • ChemSpider ID18979379

More details:






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

4-(5-Amino-6-benzyl-2-pyrazinyl)phenol [German] [ACD/IUPAC Name]
4-(5-Amino-6-benzyl-2-pyrazinyl)phénol [French] [ACD/IUPAC Name]
4-(5-amino-6-benzylpyrazin-2-yl)phenol
Coelenteramine [Wiki]
Phenol, 4-(5-amino-6-(phenylmethyl)pyrazinyl)-
phenol, 4-[5-amino-6-(phenylmethyl)-2-pyrazinyl]- [ACD/Index Name]
Phenol, 4-[5-amino-6-(phenylmethyl)pyrazinyl]-
2-Amino-3-benzly-5-(4-hydroxyphenyl) pyrazine
2-amino-3-benzyl-5-(p-hydroxyphenyl)pyrazine
37156-84-6 [RN]
More...

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

AF 350 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 469.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 237.5±27.3 °C
Index of Refraction: 1.668
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 187.46
ACD/KOC (pH 5.5): 1470.92
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 163.24
ACD/KOC (pH 7.4): 1280.88
Polar Surface Area: 72 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 221.3±3.0 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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-010  (Modified Grain method)
    Subcooled liquid VP: 2.53E-008 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):  75.94
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.831E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -13.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6803
   Biowin2 (Non-Linear Model)     :   0.6103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4549  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3153  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1799
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2189
 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):  3.37E-006 Pa (2.53E-008 mm Hg)
  Log Koa (Koawin est  ): 16.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  2.15E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3546 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.069E+004
      Log Koc:  4.316 

 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 = 1.932 (BCF = 85.59)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.328E+012  hours   (5.535E+010 days)
    Half-Life from Model Lake : 1.449E+013  hours   (6.038E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       2.57e-007       8.19         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.704           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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