ChemSpider 2D Image | N,N'-1,2,5-Oxadiazole-3,4-diylbis[2-(4-isopropylphenoxy)acetamide] | C24H28N4O5

N,N'-1,2,5-Oxadiazole-3,4-diylbis[2-(4-isopropylphenoxy)acetamide]

  • Molecular FormulaC24H28N4O5
  • Average mass452.503 Da
  • Monoisotopic mass452.205963 Da
  • ChemSpider ID1651943

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

Acetamide, N,N'-1,2,5-oxadiazole-3,4-diylbis[2-[4-(1-methylethyl)phenoxy]- [ACD/Index Name]
N,N'-1,2,5-Oxadiazol-3,4-diylbis[2-(4-isopropylphenoxy)acetamid] [German] [ACD/IUPAC Name]
N,N'-1,2,5-Oxadiazole-3,4-diylbis[2-(4-isopropylphenoxy)acetamide] [ACD/IUPAC Name]
N,N'-1,2,5-Oxadiazole-3,4-diylbis[2-(4-isopropylphénoxy)acétamide] [French] [ACD/IUPAC Name]
2-(4-isopropylphenoxy)-N-(4-{[(4-isopropylphenoxy)acetyl]amino}-1,2,5-oxadiazol-3-yl)acetamide
2-(4-isopropylphenoxy)-N-(4-{[2-(4-isopropylphenoxy)acetyl]amino}-1,2,5-oxadiazol-3-yl)acetamide
2-(4-Isopropyl-phenoxy)-N-{4-[2-(4-isopropyl-phenoxy)-acetylamino]-furazan-3-yl}-acetamide
2-(4-propan-2-ylphenoxy)-N-[4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-1,2,5-oxadiazol-3-yl]acetamide
2-[4-(methylethyl)phenoxy]-N-(4-{2-[4-(methylethyl)phenoxy]acetylamino}(1,2,5-oxadiazol-3-yl))acetamide
651295-32-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02857655 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.602
    Molar Refractivity: 124.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.67
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1820.01
    ACD/KOC (pH 5.5): 7501.57
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1814.12
    ACD/KOC (pH 7.4): 7477.30
    Polar Surface Area: 116 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 361.8±3.0 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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-015  (Modified Grain method)
    Subcooled liquid VP: 1.51E-012 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):  0.0126
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44302 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-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.317E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -13.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3256
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8248  (months      )
   Biowin4 (Primary Survey Model) :   3.6229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1563
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1361
 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):  2.01E-010 Pa (1.51E-012 mm Hg)
  Log Koa (Koawin est  ): 19.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+004 
       Octanol/air (Koa) model:  3.56E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.8499 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.402E+004
      Log Koc:  4.381 

 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 = 3.859 (BCF = 7234)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.896E+011  hours   (3.707E+010 days)
    Half-Life from Model Lake : 9.705E+012  hours   (4.044E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.00417         3.73         1000       
   Water     2.66            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  46.9            1.3e+004     0          
     Persistence Time: 4.91e+003 hr

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