InChI=1/C14H29N/c1-2-3-4-5-6-9-12-15-13-10-7-8-11-14-15/h2-14H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3415493
Empirical Formula:	C₁₄H₂₉N
Molecular Weight:	211.3868
Nominal Mass:	211 Da
Average Mass:	211.3868 Da
Monoisotopic Mass:	211.23 Da

Systematic Name:

1-octylazepane

SMILES:

N1(CCCCCCCC)CCCCCC1 Copy

InChI:

InChI=1/C14H29N/c1-2-3-4-5-6-9-12-15-13-10-7-8-11-14-15/h2-14H2,1H3 Copy

InChIKey:

BOEAMDHTCRYVRX-UHFFFAOYAV

Std. InChI:

InChI=1S/C14H29N/c1-2-3-4-5-6-9-12-15-13-10-7-8-11-14-15/h2-14H2,1H3 Copy

Std. InChIKey:

BOEAMDHTCRYVRX-UHFFFAOYSA-N

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Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	5.61	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	2.52	ACD/LogD (pH 7.4):	3.11
ACD/BCF (pH 5.5):	8.88	ACD/BCF (pH 7.4):	34.33
ACD/KOC (pH 5.5):	22.08	ACD/KOC (pH 7.4):	85.36
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.455	Molar Refractivity:	68.36 cm³
Molar Volume:	251.8 cm³	Polarizability:	27.1 10^-24cm³
Surface Tension:	29.6 dyne/cm	Density:	0.839 g/cm³
Flash Point:	139.4 °C	Enthalpy of Vaporization:	50.89 kJ/mol
Boiling Point:	270.7 °C at 760 mmHg	Vapour Pressure:	0.00674 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00375  (Modified Grain method)
    Subcooled liquid VP: 0.00656 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):  10.96
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-004  atm-m3/mole
   Group Method:   4.06E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.517E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -1.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5501
   Biowin2 (Non-Linear Model)     :   0.4080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7756  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4631
   Biowin6 (MITI Non-Linear Model):   0.5071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1742
 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):  0.875 Pa (0.00656 mm Hg)
  Log Koa (Koawin est  ): 7.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43E-006 
       Octanol/air (Koa) model:  3.54E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000124 
       Mackay model           :  0.000274 
       Octanol/air (Koa) model:  0.000283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.0856 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.594E+004
      Log Koc:  4.203 

 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 = 2.403 (BCF = 252.8)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.000406 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3.58  hours
    Half-Life from Model Lake :        161  hours   (6.707 days)

 Removal In Wastewater Treatment:
    Total removal:              86.19  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    83.92  percent
    Total to Air:                1.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.239           2.29         1000       
   Water     12.1            360          1000       
   Soil      60.3            720          1000       
   Sediment  27.4            3.24e+003    0          
     Persistence Time: 574 hr

SimBioSys LASSO