Found 15 results

Search term: MF = 'C_{23}H_{45}N_{3}O_{3}'
ChemSpider 2D Image | 1-Cyclohexyl-N,N-bis[2-(dimethylnitroryl)ethyl]cyclooctanecarboxamide | C23H45N3O3

1-Cyclohexyl-N,N-bis[2-(dimethylnitroryl)ethyl]cyclooctanecarboxamide

  • Molecular FormulaC23H45N3O3
  • Average mass411.622 Da
  • Monoisotopic mass411.346100 Da
  • ChemSpider ID8042022

More details:

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

1-Cyclohexyl-N,N-bis[2-(dimethylnitroryl)ethyl]cyclooctancarboxamid [German] [ACD/IUPAC Name]
1-Cyclohexyl-N,N-bis[2-(dimethylnitroryl)ethyl]cyclooctanecarboxamide [ACD/IUPAC Name]
1-Cyclohexyl-N,N-bis[2-(diméthylnitroryl)éthyl]cyclooctanecarboxamide [French] [ACD/IUPAC Name]
Cyclooctanecarboxamide, 1-cyclohexyl-N,N-bis[2-(dimethylnitroryl)ethyl]- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.17
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.16
Polar Surface Area: 54 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  856.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-026  (Modified Grain method)
    Subcooled liquid VP: 7.52E-023 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):  1404
       log Kow used: -1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.699E-030 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.24  (KowWin est)
  Log Kaw used:  -25.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5768
   Biowin2 (Non-Linear Model)     :   0.1304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0187  (months      )
   Biowin4 (Primary Survey Model) :   3.3029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1150
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1188
 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):  1E-020 Pa (7.52E-023 mm Hg)
  Log Koa (Koawin est  ): 23.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99E+014 
       Octanol/air (Koa) model:  1.75E+011 
   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 =  85.3855 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.503 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    :  1.036E+006
      Log Koc:  6.015 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.045E+023  hours   (2.519E+022 days)
    Half-Life from Model Lake : 6.594E+024  hours   (2.748E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000857        3.01         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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