ChemSpider 2D Image | 1-Tetradecylazepane 1-oxide | C20H41NO

1-Tetradecylazepane 1-oxide

  • Molecular FormulaC20H41NO
  • Average mass311.546 Da
  • Monoisotopic mass311.318817 Da
  • ChemSpider ID90690

More details:






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

1H-Azepine, hexahydro-1-tetradecyl-, 1-oxide [ACD/Index Name]
1-Oxyde de 1-tétradécylazépane [French] [ACD/IUPAC Name]
1-Tetradecylazepan-1-oxid [German] [ACD/IUPAC Name]
1-Tetradecylazepane 1-oxide [ACD/IUPAC Name]
1-tetradecylperhydroazepine N-oxide
Hexahydro-1-tetradecyl-1H-azepine 1-oxide
1-TETRADECYLAZEPAN-1-IUM-1-OLATE
74493-23-5 [RN]
TPHNO-1

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

NSC291903 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 50656.22
ACD/KOC (pH 5.5): 72418.41
ACD/LogD (pH 7.4): 6.72
ACD/BCF (pH 7.4): 75067.19
ACD/KOC (pH 7.4): 107316.46
Polar Surface Area: 17 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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-014  (Modified Grain method)
    Subcooled liquid VP: 3.59E-012 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):  0.365
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00063359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.994E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -11.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7072
   Biowin2 (Non-Linear Model)     :   0.6020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8068  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5342
   Biowin6 (MITI Non-Linear Model):   0.6855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3811
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.79E-010 Pa (3.59E-012 mm Hg)
  Log Koa (Koawin est  ): 16.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E+003 
       Octanol/air (Koa) model:  4.7E+003 
   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 =  54.5639 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.352 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    :  9.467E+005
      Log Koc:  5.976 

 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 = 1.850 (BCF = 70.79)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     5E+009  hours   (2.084E+008 days)
    Half-Life from Model Lake : 5.455E+010  hours   (2.273E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       0.213           4.7          1000       
   Water     14.3            360          1000       
   Soil      60.1            720          1000       
   Sediment  25.4            3.24e+003    0          
     Persistence Time: 719 hr




                    

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