ChemSpider 2D Image | 2-(4-Methoxyphenyl)-5-[(tetrahydro-2-furanylmethyl)amino]-1,3-oxazole-4-carbonitrile | C16H17N3O3

2-(4-Methoxyphenyl)-5-[(tetrahydro-2-furanylmethyl)amino]-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC16H17N3O3
  • Average mass299.324 Da
  • Monoisotopic mass299.126984 Da
  • ChemSpider ID2215155

More details:

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

2-(4-Methoxyphenyl)-5-[(tetrahydro-2-furanylmethyl)amino]-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-5-[(tetrahydro-2-furanylmethyl)amino]-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-5-[(tétrahydro-2-furanylméthyl)amino]-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-(4-methoxyphenyl)-5-[(tetrahydrofuran-2-ylmethyl)amino]-1,3-oxazole-4-carbonitrile
4-Oxazolecarbonitrile, 2-(4-methoxyphenyl)-5-[[(tetrahydro-2-furanyl)methyl]amino]- [ACD/Index Name]
2-(4-methoxyphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
2-(4-methoxyphenyl)-5-(tetrahydrofurfurylamino)oxazole-4-carbonitrile
2-(4-Methoxy-phenyl)-5-[(tetrahydro-furan-2-ylmethyl)-amino]-oxazole-4-carbonitrile
613651-28-8 [RN]

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

MLS000062483 [DBID]
SMR000073249 [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: 528.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.5±32.9 °C
    Index of Refraction: 1.591
    Molar Refractivity: 79.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 7.63
    ACD/KOC (pH 5.5): 149.06
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 7.63
    ACD/KOC (pH 7.4): 149.06
    Polar Surface Area: 80 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 59.4±5.0 dyne/cm
    Molar Volume: 234.2±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):  439.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-008  (Modified Grain method)
    Subcooled liquid VP: 9.2E-007 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):  71.79
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  415.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -13.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4628
   Biowin2 (Non-Linear Model)     :   0.5779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2536  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0866
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2769
 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):  0.000123 Pa (9.2E-007 mm Hg)
  Log Koa (Koawin est  ): 16.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0245 
       Octanol/air (Koa) model:  3.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.469 
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5716 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.565 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  681
      Log Koc:  2.833 

 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 = 1.078 (BCF = 11.97)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.783E+012  hours   (1.16E+011 days)
    Half-Life from Model Lake : 3.036E+013  hours   (1.265E+012 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       6.94e-009       4.79         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

    Click to predict properties on the Chemicalize site


    Advertisement