ChemSpider 2D Image | 1-Benzyl-4-azepanamine | C13H20N2

1-Benzyl-4-azepanamine

  • Molecular FormulaC13H20N2
  • Average mass204.311 Da
  • Monoisotopic mass204.162643 Da
  • ChemSpider ID13910282

More details:

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

109105-51-3 [RN]
1-Benzyl-4-azepanamin [German] [ACD/IUPAC Name]
1-Benzyl-4-azepanamine [ACD/IUPAC Name]
1-Benzyl-4-azépanamine [French] [ACD/IUPAC Name]
1-benzylazepan-4-amine
1-Benzyl-hexahydro-4H-azepin-4-amine
1H-Azepin-4-amine, hexahydro-1-(phenylmethyl)- [ACD/Index Name]
[109105-51-3] [RN]
1-Benzyl-azepan-4-ylamine
hexahydro-1-(phenylmethyl)-1H-Azepin-4-amine

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

CCRIS 4693 [DBID]
MFCD04038555 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 300.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±3.0 kJ/mol
    Flash Point: 125.1±21.1 °C
    Index of Refraction: 1.549
    Molar Refractivity: 64.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): -2.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 29 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 201.1±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000169  (Modified Grain method)
    Subcooled liquid VP: 0.000838 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):  7462
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.089E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -7.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7269
   Biowin2 (Non-Linear Model)     :   0.6886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3131  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1492
   Biowin6 (MITI Non-Linear Model):   0.0489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8884
 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):  0.112 Pa (0.000838 mm Hg)
  Log Koa (Koawin est  ): 9.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-005 
       Octanol/air (Koa) model:  0.00162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000969 
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  0.115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.4342 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.075E+004
      Log Koc:  4.031 

 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 = 0.882 (BCF = 7.612)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.017E+006  hours   (8.403E+004 days)
    Half-Life from Model Lake :   2.2E+007  hours   (9.166E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.00376         1.67         1000       
   Water     22.4            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  0.092           8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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