ChemSpider 2D Image | N-(4-Chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine | C12H15ClN2


  • Molecular FormulaC12H15ClN2
  • Average mass222.714 Da
  • Monoisotopic mass222.092377 Da
  • ChemSpider ID573768

More details:

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

2H-Azepin-7-amine, N-(4-chlorophenyl)-3,4,5,6-tetrahydro- [ACD/Index Name]
N-(4-Chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine [ACD/IUPAC Name]
N-(4-Chlorophényl)-3,4,5,6-tétrahydro-2H-azépin-7-amine [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amin [German] [ACD/IUPAC Name]
14487-95-7 [RN]
34616-99-4 [RN]

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

MLS000068839 [DBID]
SMR000040915 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 372.7±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 179.2±25.7 °C
    Index of Refraction: 1.592
    Molar Refractivity: 63.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 1.23
    ACD/KOC (pH 5.5): 10.94
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 3.14
    ACD/KOC (pH 7.4): 28.04
    Polar Surface Area: 24 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 41.7±7.0 dyne/cm
    Molar Volume: 187.5±7.0 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) =  5.15
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  324.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  98.37  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000103  (Modified Grain method)
        Subcooled liquid VP: 0.00053 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):  1.338
           log Kow used: 5.15 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  17.984 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.79E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.256E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.15  (KowWin est)
      Log Kaw used:  -4.943  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.093
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2253
       Biowin2 (Non-Linear Model)     :   0.0167
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3654  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2527  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0295
       Biowin6 (MITI Non-Linear Model):   0.0245
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8258
     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):  0.0707 Pa (0.00053 mm Hg)
      Log Koa (Koawin est  ): 10.093
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.25E-005 
           Octanol/air (Koa) model:  0.00304 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00153 
           Mackay model           :  0.00338 
           Octanol/air (Koa) model:  0.196 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  19.2559 E-12 cm3/molecule-sec
          Half-Life =     0.555 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.666 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00246 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4235
          Log Koc:  3.627 
     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 = 3.263 (BCF = 1834)
           log Kow used: 5.15 (estimated)
     Volatilization from Water:
        Henry LC:  2.79E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       3133  hours   (130.6 days)
        Half-Life from Model Lake : 3.431E+004  hours   (1429 days)
     Removal In Wastewater Treatment:
        Total removal:              81.93  percent
        Total biodegradation:        0.71  percent
        Total sludge adsorption:    81.22  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       0.282           13.3         1000       
       Water     9.82            900          1000       
       Soil      58.9            1.8e+003     1000       
       Sediment  31              8.1e+003     0          
         Persistence Time: 1.64e+003 hr

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