ChemSpider 2D Image | N-Cyclohexyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide | C14H24N2O3

N-Cyclohexyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide

  • Molecular FormulaC14H24N2O3
  • Average mass268.352 Da
  • Monoisotopic mass268.178680 Da
  • ChemSpider ID1206269

More details:

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

1,4-Dioxa-8-azaspiro[4.5]decane-8-carboxamide, N-cyclohexyl- [ACD/Index Name]
N-Cyclohexyl-1,4-dioxa-8-azaspiro[4.5]decan-8-carboxamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide [ACD/IUPAC Name]
N-Cyclohexyl-1,4-dioxa-8-azaspiro[4.5]décane-8-carboxamide [French] [ACD/IUPAC Name]
(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-N-cyclohexylcarboxamide
1,4-Dioxa-8-aza-spiro[4.5]decane-8-carboxylic acid cyclohexylamide
MFCD00247843

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

BAS 06977572 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 478.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.2±28.7 °C
Index of Refraction: 1.543
Molar Refractivity: 71.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.18
ACD/KOC (pH 5.5): 298.97
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.18
ACD/KOC (pH 7.4): 298.97
Polar Surface Area: 51 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 227.9±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-007  (Modified Grain method)
    Subcooled liquid VP: 8.8E-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):  97.54
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5756.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.593E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -10.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2589
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3767  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2138
   Biowin6 (MITI Non-Linear Model):   0.0715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2933
 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):  0.00117 Pa (8.8E-006 mm Hg)
  Log Koa (Koawin est  ): 12.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00256 
       Octanol/air (Koa) model:  1.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0845 
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5309 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.8
      Log Koc:  1.034 

 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 = 1.357 (BCF = 22.77)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.38E+008  hours   (1.825E+007 days)
    Half-Life from Model Lake : 4.778E+009  hours   (1.991E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       1.95e-005       5.4          1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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