ChemSpider 2D Image | N,N'-1,2,5-Oxadiazole-3,4-diyldicyclohexanecarboxamide | C16H24N4O3

N,N'-1,2,5-Oxadiazole-3,4-diyldicyclohexanecarboxamide

  • Molecular FormulaC16H24N4O3
  • Average mass320.387 Da
  • Monoisotopic mass320.184845 Da
  • ChemSpider ID808373

More details:

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

Cyclohexanecarboxamide, N,N'-1,2,5-oxadiazole-3,4-diylbis- [ACD/Index Name]
N,N'-1,2,5-Oxadiazol-3,4-diyldicyclohexancarboxamid [German] [ACD/IUPAC Name]
N,N'-1,2,5-Oxadiazole-3,4-diyldicyclohexanecarboxamide [ACD/IUPAC Name]
N,N'-1,2,5-Oxadiazole-3,4-diyldicyclohexanecarboxamide [French] [ACD/IUPAC Name]

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

MLS000097373 [DBID]
SMR000076011 [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: 1.596
Molar Refractivity: 85.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 272.93
ACD/KOC (pH 5.5): 1928.99
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 272.91
ACD/KOC (pH 7.4): 1928.87
Polar Surface Area: 97 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 249.9±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-011  (Modified Grain method)
    Subcooled liquid VP: 2.27E-009 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):  2.989
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  995.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.876E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -10.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0153
   Biowin2 (Non-Linear Model)     :   0.9790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7963  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2344
   Biowin6 (MITI Non-Linear Model):   0.0549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4209
 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):  3.03E-007 Pa (2.27E-009 mm Hg)
  Log Koa (Koawin est  ): 14.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91 
       Octanol/air (Koa) model:  56.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8024 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1714
      Log Koc:  3.234 

 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 = 2.450 (BCF = 281.8)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.061E+008  hours   (3.359E+007 days)
    Half-Life from Model Lake : 8.794E+009  hours   (3.664E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.00546         7.38         1000       
   Water     10.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.18            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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