ChemSpider 2D Image | N~2~-Cyclohexyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)glycinamide | C11H18N4O2

N2-Cyclohexyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)glycinamide

  • Molecular FormulaC11H18N4O2
  • Average mass238.286 Da
  • Monoisotopic mass238.142975 Da
  • ChemSpider ID499405

More details:






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

Acetamide, 2-(cyclohexylamino)-N-(4-methyl-1,2,5-oxadiazol-3-yl)- [ACD/Index Name]
N2-Cyclohexyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)glycinamid [German] [ACD/IUPAC Name]
N2-Cyclohexyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)glycinamide [ACD/IUPAC Name]
N2-Cyclohexyl-N-(4-méthyl-1,2,5-oxadiazol-3-yl)glycinamide [French] [ACD/IUPAC Name]
2-(cyclohexylamino)-N-(4-methyl(1,2,5-oxadiazol-3-yl))acetamide
2-(cyclohexylamino)-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
2-Cyclohex-1-enyl-3-iodo-1-methyl-1H-quinolin-4-one
2-Cyclohexylamino-N-(4-methyl-furazan-3-yl)-
2-Cyclohexylamino-N-(4-methyl-furazan-3-yl)-acetamide
797806-69-0 [RN]
More...

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

BAS 01009942 [DBID]
MFCD00761062 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.532
Molar Refractivity: 61.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): -0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.01
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 38.69
Polar Surface Area: 80 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 199.7±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-007  (Modified Grain method)
    Subcooled liquid VP: 6.37E-006 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):  798.3
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.366E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0528
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5680  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6841  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3651
   Biowin6 (MITI Non-Linear Model):   0.1232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4609
 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):  0.000849 Pa (6.37E-006 mm Hg)
  Log Koa (Koawin est  ): 11.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00353 
       Octanol/air (Koa) model:  0.193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.22 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.0116 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.57
      Log Koc:  1.513 

 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 = 0.685 (BCF = 4.843)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.611E+008  hours   (1.921E+007 days)
    Half-Life from Model Lake :  5.03E+009  hours   (2.096E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       2.35e-005       2.38         1000       
   Water     26.9            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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