ChemSpider 2D Image | 4,5-dihydro-1H-benzo[b]azepin-2(3H)-one | C10H11NO

4,5-dihydro-1H-benzo[b]azepin-2(3H)-one

  • Molecular FormulaC10H11NO
  • Average mass161.200 Da
  • Monoisotopic mass161.084061 Da
  • ChemSpider ID217619

More details:

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

1,3,4,5-Tetrahydro-2H-1-benzazepin-2-on [German] [ACD/IUPAC Name]
1,3,4,5-Tetrahydro-2H-1-benzazepin-2-one [ACD/IUPAC Name]
1,3,4,5-Tétrahydro-2H-1-benzazépin-2-one [French] [ACD/IUPAC Name]
2H-1-Benzazepin-2-one, 1,3,4,5-tetrahydro- [ACD/Index Name]
2-Oxo-1,2,4,5-tetrahydro-3(3H)-benzazepine
4,5-dihydro-1H-benzo[b]azepin-2(3H)-one
4424-80-0 [RN]
MFCD00024149 [MDL number]
[4424-80-0] [RN]
1-(tert-butoxycarbonyl)piperazine-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3763/0159577 [DBID]
AR-438/40240582 [DBID]
CCRIS 4693 [DBID]
NCIOpen2_000317 [DBID]
NSC65882 [DBID]
ZINC04101101 [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: 339.0±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 198.0±7.0 °C
Index of Refraction: 1.548
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.58
ACD/KOC (pH 5.5): 236.98
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.59
ACD/KOC (pH 7.4): 237.01
Polar Surface Area: 29 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 146.5±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000178 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):  1259
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1183 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.386E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -6.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9356
   Biowin2 (Non-Linear Model)     :   0.9818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7521  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3758
   Biowin6 (MITI Non-Linear Model):   0.3981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4753
 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):  0.0237 Pa (0.000178 mm Hg)
  Log Koa (Koawin est  ): 8.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  0.000161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00454 
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.0127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6181 E-12 cm3/molecule-sec
      Half-Life =     0.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  141.7
      Log Koc:  2.151 

 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 = 0.860 (BCF = 7.241)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.863E+005  hours   (7763 days)
    Half-Life from Model Lake : 2.033E+006  hours   (8.469E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.0358          11.9         1000       
   Water     23              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.0918          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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