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Search term: MF = 'C_{16}H_{19}N_{3}O_{4}'
ChemSpider 2D Image | 5-Amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazole-4-carbonitrile | C16H19N3O4

5-Amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazole-4-carbonitrile

  • Molecular FormulaC16H19N3O4
  • Average mass317.340 Da
  • Monoisotopic mass317.137543 Da
  • ChemSpider ID5051008

More details:

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

4-Isoxazolecarbonitrile, 5-amino-3-(3,4,5-triethoxyphenyl)- [ACD/Index Name]
5-Amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-Amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-Amino-3-(3,4,5-triéthoxyphényl)-1,2-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
4-isoxazolecarbonitrile, 5-amino-3-(3,4,5-triethoxyphenyl)
5-amino-3-(3,4,5-triethoxyphenyl)isoxazole-4-carbonitrile
5-Amino-3-(3,4,5-triethoxyphenyl)-isoxazole-4-carbonitrile
902568-45-0 [RN]
MFCD14282144 [MDL number]

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

ChemDiv2_002820 [DBID]
MLS000520399 [DBID]
SMR000130810 [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: 522.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.5±30.1 °C
    Index of Refraction: 1.568
    Molar Refractivity: 82.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.35
    ACD/KOC (pH 5.5): 185.44
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.35
    ACD/KOC (pH 7.4): 185.44
    Polar Surface Area: 104 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 58.0±5.0 dyne/cm
    Molar Volume: 253.6±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-009  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  77.96
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.49 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.741E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -12.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0654
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1062  (months      )
   Biowin4 (Primary Survey Model) :   3.4477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4336
   Biowin6 (MITI Non-Linear Model):   0.1117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7407
 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):  2.75E-005 Pa (2.06E-007 mm Hg)
  Log Koa (Koawin est  ): 14.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.798 
       Mackay model           :  0.897 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.5202 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5877
      Log Koc:  3.769 

 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 = 0.950 (BCF = 8.92)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.449E+011  hours   (6.036E+009 days)
    Half-Life from Model Lake :  1.58E+012  hours   (6.585E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       3.19e-007       1.17         1000       
   Water     20.3            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 2.03e+003 hr

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