ChemSpider 2D Image | (2S)-2-(2-Methylbenzyl)azepanium | C14H22N

(2S)-2-(2-Methylbenzyl)azepanium

  • Molecular FormulaC14H22N
  • Average mass204.331 Da
  • Monoisotopic mass204.174683 Da
  • ChemSpider ID5408505

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(2-Methylbenzyl)azepanium [ACD/IUPAC Name]
(2S)-2-(2-Methylbenzyl)azepanium [German] [ACD/IUPAC Name]
(2S)-2-(2-Méthylbenzyl)azépanium [French] [ACD/IUPAC Name]
1H-Azepinium, hexahydro-2-[(2-methylphenyl)methyl]-, (2S)- [ACD/Index Name]

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

ZINC03734904 [DBID]

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

Density:
Boiling Point: 308.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 142.2±14.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.03
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.71
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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000249  (Modified Grain method)
    Subcooled liquid VP: 0.000977 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):  127.5
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.225E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -3.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9139
   Biowin2 (Non-Linear Model)     :   0.9157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6246  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2702
   Biowin6 (MITI Non-Linear Model):   0.1287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4225
 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):  0.13 Pa (0.000977 mm Hg)
  Log Koa (Koawin est  ): 8.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-005 
       Octanol/air (Koa) model:  3.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000831 
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.0024 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.1183 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.125 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.944E+004
      Log Koc:  4.289 

 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 = 2.480 (BCF = 301.8)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      311.8  hours   (12.99 days)
    Half-Life from Model Lake :       3521  hours   (146.7 days)

 Removal In Wastewater Treatment:
    Total removal:              36.41  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.94  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0958          2.25         1000       
   Water     16.6            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  5.3             8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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