ChemSpider 2D Image | 3-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one | C10H12N2O

3-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one

  • Molecular FormulaC10H12N2O
  • Average mass176.215 Da
  • Monoisotopic mass176.094955 Da
  • ChemSpider ID3634211

More details:

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

2H-1-Benzazepin-2-one, 3-amino-1,3,4,5-tetrahydro- [ACD/Index Name]
3-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one
3-Amino-1,3,4,5-tetrahydro-2H-1-benzazepin-2-on [German] [ACD/IUPAC Name]
3-Amino-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one [ACD/IUPAC Name]
3-Amino-1,3,4,5-tétrahydro-2H-1-benzazépin-2-one [French] [ACD/IUPAC Name]
3-Amino-2,3,4,5-Tetrahydro-1H-1-benzazepin-2-one
3-amino-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one
86499-35-6 [RN]
(3S)-Amino-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one
(R)-3-Amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 377.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.5±3.0 kJ/mol
    Flash Point: 182.1±27.9 °C
    Index of Refraction: 1.563
    Molar Refractivity: 50.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.51
    ACD/LogD (pH 5.5): -1.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.07
    Polar Surface Area: 55 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 154.1±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-006  (Modified Grain method)
    Subcooled liquid VP: 3.95E-005 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):  1.015e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.848E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -9.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0823
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7737  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3571
   Biowin6 (MITI Non-Linear Model):   0.1828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1386
 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):  0.00527 Pa (3.95E-005 mm Hg)
  Log Koa (Koawin est  ): 10.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00057 
       Octanol/air (Koa) model:  0.00557 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0202 
       Mackay model           :  0.0436 
       Octanol/air (Koa) model:  0.308 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.4002 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176
      Log Koc:  2.245 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.501E+007  hours   (3.959E+006 days)
    Half-Life from Model Lake : 1.037E+009  hours   (4.319E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00011         4.39         1000       
   Water     41.9            900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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