ChemSpider 2D Image | [2-(1-Azepanylmethyl)phenyl]methanol | C14H21NO

[2-(1-Azepanylmethyl)phenyl]methanol

  • Molecular FormulaC14H21NO
  • Average mass219.323 Da
  • Monoisotopic mass219.162308 Da
  • ChemSpider ID727187

More details:






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

[2-(1-Azepanylmethyl)phenyl]methanol [ACD/IUPAC Name]
[2-(1-Azepanylmethyl)phenyl]methanol [German] [ACD/IUPAC Name]
[2-(1-Azépanylméthyl)phényl]méthanol [French] [ACD/IUPAC Name]
356539-02-1 [RN]
Benzenemethanol, 2-[(hexahydro-1H-azepin-1-yl)methyl]- [ACD/Index Name]
(2-(azepan-1-ylmethyl)phenyl)methanol
(2-Azepan-1-ylmethyl-phenyl)-methanol
[2-(azaperhydroepinylmethyl)phenyl]methan-1-ol
[2-(azepan-1-ylmethyl)phenyl]methanol
[356539-02-1]
More...

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

AN-329/15535002 [DBID]
MFCD03211257 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 336.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 153.2±21.0 °C
Index of Refraction: 1.558
Molar Refractivity: 66.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.09
ACD/KOC (pH 7.4): 14.35
Polar Surface Area: 23 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 207.4±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.88E-007  (Modified Grain method)
    Subcooled liquid VP: 6.82E-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):  1815
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11345 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.571E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -8.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5966
   Biowin2 (Non-Linear Model)     :   0.2295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1758
   Biowin6 (MITI Non-Linear Model):   0.1201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2225
 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):  0.000909 Pa (6.82E-006 mm Hg)
  Log Koa (Koawin est  ): 10.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0033 
       Octanol/air (Koa) model:  0.0176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.106 
       Mackay model           :  0.209 
       Octanol/air (Koa) model:  0.585 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.0183 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  853.4
      Log Koc:  2.931 

 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 = 0.714 (BCF = 5.18)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.32E+006  hours   (2.216E+005 days)
    Half-Life from Model Lake : 5.803E+007  hours   (2.418E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.00145         2.31         1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.169           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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