ChemSpider 2D Image | 2-(1-Azepanyl)ethanol | C8H17NO

2-(1-Azepanyl)ethanol

  • Molecular FormulaC8H17NO
  • Average mass143.227 Da
  • Monoisotopic mass143.131012 Da
  • ChemSpider ID79953

More details:






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

1H-Azepine-1-ethanol, hexahydro- [ACD/Index Name]
2-(1-Azepanyl)ethanol [ACD/IUPAC Name]
2-(1-Azepanyl)ethanol [German] [ACD/IUPAC Name]
2-(1-Azépanyl)éthanol [French] [ACD/IUPAC Name]
2-(azepan-1-yl)ethanol
2-(Hexamethyleneimino)ethanol
20603-00-3 [RN]
[20603-00-3]
1-(2-Hydroxyethyl)azepane
1-(2-Hydroxyethyl)hexahydro-1H-azepine
More...

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

MFCD00020988 [DBID]
NSC50608 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 231.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.4±6.0 kJ/mol
Flash Point: 99.5±18.5 °C
Index of Refraction: 1.472
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.18
Polar Surface Area: 23 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 150.3±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00503  (Modified Grain method)
    Subcooled liquid VP: 0.00642 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):  1.362e+005
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1614e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-009  atm-m3/mole
   Group Method:   5.87E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.960E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -7.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6328
   Biowin2 (Non-Linear Model)     :   0.4675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7878  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5795
   Biowin6 (MITI Non-Linear Model):   0.6971
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7741
 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):  0.856 Pa (0.00642 mm Hg)
  Log Koa (Koawin est  ): 7.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E-006 
       Octanol/air (Koa) model:  2.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000127 
       Mackay model           :  0.00028 
       Octanol/air (Koa) model:  0.00164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.8651 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.59
      Log Koc:  1.354 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.194E+006  hours   (4.974E+004 days)
    Half-Life from Model Lake : 1.302E+007  hours   (5.426E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0127          2.38         1000       
   Water     35.6            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 589 hr




                    

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