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Search term: C(#N)C1=CN=CO1 (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 1,3-Oxazole-5-carbonitrile | C4H2N2O

1,3-Oxazole-5-carbonitrile

  • Molecular FormulaC4H2N2O
  • Average mass94.072 Da
  • Monoisotopic mass94.016716 Da
  • ChemSpider ID15429612

More details:






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

1,3-Oxazol-5-carbonitril [German] [ACD/IUPAC Name]
1,3-Oxazole-5-carbonitrile [ACD/IUPAC Name]
1,3-Oxazole-5-carbonitrile [French] [ACD/IUPAC Name]
5-Oxazolecarbonitrile [ACD/Index Name]
[68776-61-4]
5-cyanooxazole
68776-61-4 [RN]
'68776-61-4
MFCD04114936
Oxazole-5-carbonitrile

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

CCRIS 4693 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-38689]
    • Safety:

      20/21/22 Novochemy [NC-38689]
      20/21/36/37/39 Novochemy [NC-38689]
      GHS07; GHS09 Novochemy [NC-38689]
      H332; H403 Novochemy [NC-38689]
      P305+P351+P338; P376; P270 Novochemy [NC-38689]
      Warning Novochemy [NC-38689]
      Xn Novochemy [NC-38689]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 198.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 73.9±19.8 °C
Index of Refraction: 1.490
Molar Refractivity: 21.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.44
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.53
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.53
Polar Surface Area: 50 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 74.8±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.055e+005
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.335E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -5.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0098
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9089  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5204
   Biowin6 (MITI Non-Linear Model):   0.5706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  241 Pa (1.81 mm Hg)
  Log Koa (Koawin est  ): 5.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-008 
       Octanol/air (Koa) model:  5.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-007 
       Mackay model           :  9.94E-007 
       Octanol/air (Koa) model:  4.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6068 E-12 cm3/molecule-sec
      Half-Life =     6.657 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    79.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.22E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.21
      Log Koc:  1.726 

 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: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8352  hours   (348 days)
    Half-Life from Model Lake : 9.119E+004  hours   (3800 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.33            160          1000       
   Water     40.1            360          1000       
   Soil      58.5            720          1000       
   Sediment  0.0738          3.24e+003    0          
     Persistence Time: 519 hr




                    

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