ChemSpider 2D Image | 1-(1-Azepanyl)-1-tetradecanone | C20H39NO

1-(1-Azepanyl)-1-tetradecanone

  • Molecular FormulaC20H39NO
  • Average mass309.530 Da
  • Monoisotopic mass309.303162 Da
  • ChemSpider ID216023

More details:

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

1-(1-Azepanyl)-1-tetradecanon [German] [ACD/IUPAC Name]
1-(1-Azepanyl)-1-tetradecanone [ACD/IUPAC Name]
1-(1-Azépanyl)-1-tétradécanone [French] [ACD/IUPAC Name]
1-Tetradecanone, 1-(hexahydro-1H-azepin-1-yl)- [ACD/Index Name]
1-(AZEPAN-1-YL)TETRADECAN-1-ONE
1H-azepine, hexahydro-1-(1-oxotetradecyl)-
1-tetradecanoylazepane
57547-84-9 [RN]
63713-87-1 [RN]

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

NCIOpen2_007745 [DBID]
NSC60367 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 434.0±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 176.4±10.7 °C
Index of Refraction: 1.469
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.67
ACD/LogD (pH 5.5): 7.35
ACD/BCF (pH 5.5): 225389.36
ACD/KOC (pH 5.5): 236159.38
ACD/LogD (pH 7.4): 7.35
ACD/BCF (pH 7.4): 225389.61
ACD/KOC (pH 7.4): 236159.63
Polar Surface Area: 20 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 344.6±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) =  7.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-007  (Modified Grain method)
    Subcooled liquid VP: 8.96E-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):  0.006809
       log Kow used: 7.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.157E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.26  (KowWin est)
  Log Kaw used:  -4.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9188
   Biowin2 (Non-Linear Model)     :   0.9588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7593  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8756  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6297
   Biowin6 (MITI Non-Linear Model):   0.7442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5373
 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):  0.00119 Pa (8.96E-006 mm Hg)
  Log Koa (Koawin est  ): 11.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00251 
       Octanol/air (Koa) model:  0.0494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0832 
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  0.798 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4481 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.133E+005
      Log Koc:  5.329 

 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 = 2.954 (BCF = 898.5)
       log Kow used: 7.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      467.9  hours   (19.5 days)
    Half-Life from Model Lake :       5252  hours   (218.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.184           5.19         1000       
   Water     3.98            360          1000       
   Soil      28.9            720          1000       
   Sediment  67              3.24e+003    0          
     Persistence Time: 1.23e+003 hr

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