ChemSpider 2D Image | N-{2-Methyl-1,3-bis[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]-2-propanyl}acetamide | C12H17N5O5

N-{2-Methyl-1,3-bis[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]-2-propanyl}acetamide

  • Molecular FormulaC12H17N5O5
  • Average mass311.294 Da
  • Monoisotopic mass311.122955 Da
  • ChemSpider ID1638157

More details:

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

Acetamide, N-[1-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]-1-[[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]methyl]ethyl]- [ACD/Index Name]
N-{2-Methyl-1,3-bis[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]-2-propanyl}acetamid [German] [ACD/IUPAC Name]
N-{2-Methyl-1,3-bis[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]-2-propanyl}acetamide [ACD/IUPAC Name]
N-{2-Méthyl-1,3-bis[(4-méthyl-1,2,5-oxadiazol-3-yl)oxy]-2-propanyl}acétamide [French] [ACD/IUPAC Name]
N-(1-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]-1-{[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]methyl}ethyl)acetamide

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

ZINC02837997 [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: 1.513
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.10
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 43.53
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 43.53
Polar Surface Area: 125 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 241.4±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-009  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  165.7
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.952e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.792E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -13.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9987
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9790  (months      )
   Biowin4 (Primary Survey Model) :   3.4678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5533
   Biowin6 (MITI Non-Linear Model):   0.2653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5607
 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):  5.31E-005 Pa (3.98E-007 mm Hg)
  Log Koa (Koawin est  ): 15.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0565 
       Octanol/air (Koa) model:  478 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.671 
       Mackay model           :  0.819 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0569 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.745 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.71
      Log Koc:  1.999 

 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 = 0.926 (BCF = 8.435)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.377E+011  hours   (2.657E+010 days)
    Half-Life from Model Lake : 6.956E+012  hours   (2.898E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       4.23e-008       9.15         1000       
   Water     20.9            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 2e+003 hr

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