ChemSpider 2D Image | N-(1,2,3,4-Tetrahydro-1-naphthalenyl)-2-pyrazinecarboxamide | C15H15N3O

N-(1,2,3,4-Tetrahydro-1-naphthalenyl)-2-pyrazinecarboxamide

  • Molecular FormulaC15H15N3O
  • Average mass253.299 Da
  • Monoisotopic mass253.121506 Da
  • ChemSpider ID3323812

More details:

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

2-Pyrazinecarboxamide, N-(1,2,3,4-tetrahydro-1-naphthalenyl)- [ACD/Index Name]
515860-28-3 [RN]
N-(1,2,3,4-Tétrahydro-1-naphtalényl)-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
N-(1,2,3,4-Tetrahydro-1-naphthalenyl)-2-pyrazinecarboxamide [ACD/IUPAC Name]
N-(1,2,3,4-Tetrahydro-1-naphthalinyl)-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazine-2-carboxamide
2-pyrazinecarboxamide,N-(1,2,3,4-tetrahydro-1-naphthalenyl)-
MFCD03073724
N-(1,2,3,4-TETRAHYDRO-1-NAPHTHALENYL)-PYRAZINECARBOXAMIDE
Pyrazine-2-carboxylic acid (1,2,3,4-tetrahydro-naphthalen-1-yl)-amide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 509.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 261.7±28.7 °C
    Index of Refraction: 1.622
    Molar Refractivity: 71.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.67
    ACD/KOC (pH 5.5): 249.47
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 15.67
    ACD/KOC (pH 7.4): 249.48
    Polar Surface Area: 55 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 60.3±5.0 dyne/cm
    Molar Volume: 204.2±5.0 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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-008  (Modified Grain method)
    Subcooled liquid VP: 9.3E-007 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):  63.59
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2676.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.069E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -11.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8918
   Biowin2 (Non-Linear Model)     :   0.9358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5103  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1167
   Biowin6 (MITI Non-Linear Model):   0.0795
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7285
 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):  0.000124 Pa (9.3E-007 mm Hg)
  Log Koa (Koawin est  ): 14.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  32.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.466 
       Mackay model           :  0.659 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2984 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2006
      Log Koc:  3.302 

 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 = 1.601 (BCF = 39.92)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.12E+009  hours   (2.133E+008 days)
    Half-Life from Model Lake : 5.585E+010  hours   (2.327E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       3.05e-006       10.1         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.287           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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