ChemSpider 2D Image | 2-(4-Methoxy-phenoxymethyl)-5-phenethylamino-oxazole-4-carbonitrile | C20H19N3O3

2-(4-Methoxy-phenoxymethyl)-5-phenethylamino-oxazole-4-carbonitrile

  • Molecular FormulaC20H19N3O3
  • Average mass349.383 Da
  • Monoisotopic mass349.142639 Da
  • ChemSpider ID656664

More details:

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

2-(4-Methoxy-phenoxymethyl)-5-phenethylamino-oxazole-4-carbonitrile
2-[(4-Methoxyphenoxy)methyl]-5-[(2-phenylethyl)amino]-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
2-[(4-Methoxyphenoxy)methyl]-5-[(2-phenylethyl)amino]-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-[(4-Méthoxyphénoxy)méthyl]-5-[(2-phényléthyl)amino]-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-[(4-methoxyphenoxy)methyl]-5-[(2-phenylethyl)amino]- [ACD/Index Name]
2-[(4-methoxyphenoxy)methyl]-5-(2-phenylethylamino)-1,3-oxazole-4-carbonitrile
606946-50-3 [RN]
AC1LFBBH
AGN-PC-0JVW4G
AKOS000527250
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41669210 [DBID]
BAS 05509603 [DBID]
EU-0048924 [DBID]
ZINC00200347 [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: 575.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 301.7±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 96.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 107.13
    ACD/KOC (pH 5.5): 987.72
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 107.13
    ACD/KOC (pH 7.4): 987.72
    Polar Surface Area: 80 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 59.7±5.0 dyne/cm
    Molar Volume: 279.0±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-009  (Modified Grain method)
    Subcooled liquid VP: 9.24E-008 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):  1.275
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.399E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -13.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1010
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0406  (months      )
   Biowin4 (Primary Survey Model) :   3.2607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0105
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0909
 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):  1.23E-005 Pa (9.24E-008 mm Hg)
  Log Koa (Koawin est  ): 17.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.244 
       Octanol/air (Koa) model:  3.84E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.898 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9061 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.227E+004
      Log Koc:  4.509 

 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 = 2.388 (BCF = 244.5)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.84E+011  hours   (2.85E+010 days)
    Half-Life from Model Lake : 7.462E+012  hours   (3.109E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       1.03e-007       5.04         1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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