ChemSpider 2D Image | 2,3,4,7-Tetrahydro-1H-azepine | C6H11N

2,3,4,7-Tetrahydro-1H-azepine

  • Molecular FormulaC6H11N
  • Average mass97.158 Da
  • Monoisotopic mass97.089149 Da
  • ChemSpider ID10642508

More details:

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

1H-Azepine, 2,3,4,7-tetrahydro- [ACD/Index Name]
2,3,4,7-Tetrahydro-1H-azepin [German] [ACD/IUPAC Name]
2,3,4,7-Tetrahydro-1H-azepine [ACD/IUPAC Name]
2,3,4,7-Tétrahydro-1H-azépine [French] [ACD/IUPAC Name]
1,5,6,7-tetrahydroazepine
150989-58-5 [RN]
MFCD19224373

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

Density: 0.9±0.1 g/cm3
Boiling Point: 142.0±19.0 °C at 760 mmHg
Vapour Pressure: 5.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 33.9±16.9 °C
Index of Refraction: 1.452
Molar Refractivity: 30.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): -1.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 113.5±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.817e+004
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0887e+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 :   2.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.870E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -3.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8551
   Biowin2 (Non-Linear Model)     :   0.9393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0089  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7508  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5477
   Biowin6 (MITI Non-Linear Model):   0.6081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3863
 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):  381 Pa (2.86 mm Hg)
  Log Koa (Koawin est  ): 4.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-009 
       Octanol/air (Koa) model:  8.65E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.84E-007 
       Mackay model           :  6.29E-007 
       Octanol/air (Koa) model:  6.92E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.3321 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 4.57E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  172.2
      Log Koc:  2.236 

 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 = 0.428 (BCF = 2.677)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      29.86  hours   (1.244 days)
    Half-Life from Model Lake :      408.4  hours   (17.02 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                1.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.132           0.783        1000       
   Water     39.5            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.092           3.24e+003    0          
     Persistence Time: 343 hr

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