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ChemSpider 2D Image | N-(2-Ethylphenyl)-2-pyrazinecarboxamide | C13H13N3O

N-(2-Ethylphenyl)-2-pyrazinecarboxamide

  • Molecular FormulaC13H13N3O
  • Average mass227.262 Da
  • Monoisotopic mass227.105865 Da
  • ChemSpider ID586272

More details:

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

2-Pyrazinecarboxamide, N-(2-ethylphenyl)- [ACD/Index Name]
N-(2-Ethylphenyl)-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
N-(2-Ethylphenyl)-2-pyrazinecarboxamide [ACD/IUPAC Name]
N-(2-Éthylphényl)-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
329220-87-3 [RN]
MFCD01309817
N-(2-ethylphenyl)pyrazin-2-ylcarboxamide
N-(2-ethylphenyl)pyrazine-2-carboxamide
Pyrazine-2-carboxylic acid (2-ethyl-phenyl)-amide

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

BAS 03365730 [DBID]
MLS000061564 [DBID]
SDCCGMLS-0045175.P002 [DBID]
SMR000069894 [DBID]
ZINC00035385 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 302.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.2±3.0 kJ/mol
    Flash Point: 136.4±25.1 °C
    Index of Refraction: 1.628
    Molar Refractivity: 66.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.40
    ACD/KOC (pH 5.5): 210.96
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.40
    ACD/KOC (pH 7.4): 210.96
    Polar Surface Area: 55 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 187.6±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-007  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  738.9
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1521.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.059E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -10.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9042
   Biowin2 (Non-Linear Model)     :   0.9548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6567  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1649
   Biowin6 (MITI Non-Linear Model):   0.0821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6012
 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):  0.000548 Pa (4.11E-006 mm Hg)
  Log Koa (Koawin est  ): 12.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00547 
       Octanol/air (Koa) model:  0.504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.165 
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4382 E-12 cm3/molecule-sec
      Half-Life =     0.651 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.7
      Log Koc:  2.099 

 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 = 0.769 (BCF = 5.877)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.099E+008  hours   (3.791E+007 days)
    Half-Life from Model Lake : 9.927E+009  hours   (4.136E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.21e-005       15.6         1000       
   Water     24.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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