ChemSpider 2D Image | 5-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile | C20H17N3O5

5-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC20H17N3O5
  • Average mass379.366 Da
  • Monoisotopic mass379.116821 Da
  • ChemSpider ID921222

More details:

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

4-Oxazolecarbonitrile, 5-[(1,3-benzodioxol-5-ylmethyl)amino]-2-[(2-methoxyphenoxy)methyl]- [ACD/Index Name]
5-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-[(1,3-Benzodioxol-5-ylméthyl)amino]-2-[(2-méthoxyphénoxy)méthyl]-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-(1,3-benzodioxol-5-ylmethylamino)-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
5-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-2-(2-methoxy-phenoxymethyl)-oxazole-4-carbonitrile
606947-47-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

AF-399/41669003 [DBID]
BAS 05509708 [DBID]
ZINC00794766 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 578.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.7±30.1 °C
    Index of Refraction: 1.643
    Molar Refractivity: 98.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.82
    ACD/KOC (pH 5.5): 512.31
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 42.82
    ACD/KOC (pH 7.4): 512.31
    Polar Surface Area: 99 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 69.3±5.0 dyne/cm
    Molar Volume: 271.3±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  9.707
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.297E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -16.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1678
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9110  (months      )
   Biowin4 (Primary Survey Model) :   3.4353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2447
   Biowin6 (MITI Non-Linear Model):   0.0363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3881
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 19.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  2.47E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.3232 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.075E+005
      Log Koc:  5.032 

 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 = 1.429 (BCF = 26.85)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.146E+014  hours   (3.394E+013 days)
    Half-Life from Model Lake : 8.886E+015  hours   (3.703E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       7.93e-010       2.81         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.177           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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