ChemSpider 2D Image | 2-Anilino-5-methoxy-1,3-oxazole-4-carbonitrile | C11H9N3O2

2-Anilino-5-methoxy-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC11H9N3O2
  • Average mass215.208 Da
  • Monoisotopic mass215.069473 Da
  • ChemSpider ID10224607

More details:

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

2-Anilino-5-methoxy-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
2-Anilino-5-methoxy-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-Anilino-5-méthoxy-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 5-methoxy-2-(phenylamino)- [ACD/Index Name]
102109-22-8 [RN]
5-Methoxy-2-(phenylamino)oxazole-4-carbonitrile
MFCD24561571

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

Density: 1.3±0.1 g/cm3
Boiling Point: 404.4±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 198.4±29.6 °C
Index of Refraction: 1.597
Molar Refractivity: 56.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.36
ACD/KOC (pH 5.5): 185.48
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.36
ACD/KOC (pH 7.4): 185.49
Polar Surface Area: 71 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 165.3±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000147 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):  211.7
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  769.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.047E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -10.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9783
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4701  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2226
   Biowin6 (MITI Non-Linear Model):   0.0608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3977
 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):  0.0196 Pa (0.000147 mm Hg)
  Log Koa (Koawin est  ): 12.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  1.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.4844 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  441
      Log Koc:  2.644 

 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 = 1.077 (BCF = 11.95)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.096E+009  hours   (4.565E+007 days)
    Half-Life from Model Lake : 1.195E+010  hours   (4.98E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       6.85e-006       1.64         1000       
   Water     18.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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