ChemSpider 2D Image | MFCD02077194 | C14H16N4O

MFCD02077194

  • Molecular FormulaC14H16N4O
  • Average mass256.303 Da
  • Monoisotopic mass256.132416 Da
  • ChemSpider ID4537913

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrrole-2-acetic acid, 1-methyl-, 2-[(1E)-1-(4-pyridinyl)ethylidene]hydrazide [ACD/Index Name]
2-(1-Methyl-1H-pyrrol-2-yl)-N'-[(1E)-1-(4-pyridinyl)ethyliden]acetohydrazid [German] [ACD/IUPAC Name]
2-(1-Methyl-1H-pyrrol-2-yl)-N'-[(1E)-1-(4-pyridinyl)ethylidene]acetohydrazide [ACD/IUPAC Name]
2-(1-Méthyl-1H-pyrrol-2-yl)-N'-[(1E)-1-(4-pyridinyl)éthylidène]acétohydrazide [French] [ACD/IUPAC Name]
MFCD02077194
2-(1-METHYL-1H-PYRROL-2-YL)-N'-(1-(4-PYRIDINYL)ETHYLIDENE)ACETOHYDRAZIDE
2-(1-Methyl-1H-pyrrol-2-yl)-N'-[(1E)-1-(pyridin-4-yl)ethylidene]acetohydrazide
2-(1-METHYL-1H-PYRROL-2-YL)-N`-[(1E)-1-(PYRIDIN-4-YL)ETHYLIDENE]ACETOHYDRAZIDE
2-(1-methylpyrrol-2-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide
2-(1-METHYLPYRROL-2-YL)-N`-[(1E)-1-(PYRIDIN-4-YL)ETHYLIDENE]ACETOHYDRAZIDE
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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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.598
    Molar Refractivity: 75.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.74
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.13
    ACD/KOC (pH 5.5): 127.09
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.20
    ACD/KOC (pH 7.4): 128.43
    Polar Surface Area: 59 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 221.5±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-008  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  434.5
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.111E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -12.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5256
   Biowin2 (Non-Linear Model)     :   0.1555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3437  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0812
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5282
 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):  0.000157 Pa (1.18E-006 mm Hg)
  Log Koa (Koawin est  ): 14.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  48.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.408 
       Mackay model           :  0.604 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.5038 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.845E+004
      Log Koc:  4.685 

 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 = 0.834 (BCF = 6.816)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.683E+010  hours   (3.201E+009 days)
    Half-Life from Model Lake : 8.382E+011  hours   (3.492E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       2.26e-007       1.24         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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