ChemSpider 2D Image | 2-[(4-Fluorophenoxy)methyl]-5-(methylamino)-1,3-oxazole-4-carbonitrile | C12H10FN3O2

2-[(4-Fluorophenoxy)methyl]-5-(methylamino)-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC12H10FN3O2
  • Average mass247.225 Da
  • Monoisotopic mass247.075699 Da
  • ChemSpider ID2767679

More details:

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

2-[(4-Fluorophenoxy)methyl]-5-(methylamino)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-[(4-Fluorophénoxy)méthyl]-5-(méthylamino)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-[(4-Fluorphenoxy)methyl]-5-(methylamino)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-[(4-fluorophenoxy)methyl]-5-(methylamino)- [ACD/Index Name]
647821-40-7 [RN]

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

ZINC04333092 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 446.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 224.1±28.7 °C
Index of Refraction: 1.569
Molar Refractivity: 61.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.63
ACD/KOC (pH 5.5): 134.82
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.63
ACD/KOC (pH 7.4): 134.82
Polar Surface Area: 71 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 186.3±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-006  (Modified Grain method)
    Subcooled liquid VP: 9E-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):  298.4
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  840.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.187E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -10.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0250
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9704  (months      )
   Biowin4 (Primary Survey Model) :   3.4080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0808
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2677
 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):  0.012 Pa (9E-005 mm Hg)
  Log Koa (Koawin est  ): 12.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00025 
       Octanol/air (Koa) model:  1.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00895 
       Mackay model           :  0.0196 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3206 E-12 cm3/molecule-sec
      Half-Life =     0.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  989.7
      Log Koc:  2.995 

 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 = 0.787 (BCF = 6.126)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.131E+009  hours   (1.305E+008 days)
    Half-Life from Model Lake : 3.416E+010  hours   (1.423E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       2.22e-006       11           1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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