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ChemSpider 2D Image | 2-Methyl-5-[2-(3-pyridinylmethylene)hydrazino]-1,3-oxazole-4-carbonitrile | C11H9N5O

2-Methyl-5-[2-(3-pyridinylmethylene)hydrazino]-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC11H9N5O
  • Average mass227.222 Da
  • Monoisotopic mass227.080704 Da
  • ChemSpider ID3698271

More details:






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

2-Methyl-5-[2-(3-pyridinylmethylen)hydrazino]-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
2-Methyl-5-[2-(3-pyridinylmethylene)hydrazino]-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-Méthyl-5-[2-(3-pyridinylméthylène)hydrazino]-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-methyl-5-[2-(3-pyridinylmethylene)hydrazinyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 435.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.4±28.7 °C
Index of Refraction: 1.650
Molar Refractivity: 63.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.23
ACD/KOC (pH 5.5): 97.72
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.89
ACD/KOC (pH 7.4): 89.70
Polar Surface Area: 87 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 174.0±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-006  (Modified Grain method)
    Subcooled liquid VP: 4.44E-005 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):  6.071e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0492e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -12.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8465
   Biowin2 (Non-Linear Model)     :   0.9666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1389
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7567
 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):  0.00592 Pa (4.44E-005 mm Hg)
  Log Koa (Koawin est  ): 13.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000507 
       Octanol/air (Koa) model:  6.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.018 
       Mackay model           :  0.039 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0538 E-12 cm3/molecule-sec
      Half-Life =     0.887 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0285 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3413
      Log Koc:  3.533 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.178E+011  hours   (4.91E+009 days)
    Half-Life from Model Lake : 1.285E+012  hours   (5.356E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.01e-007       21.3         1000       
   Water     41.9            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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