ChemSpider 2D Image | 1-Azepanyl(4-bromophenyl)methanone | C13H16BrNO

1-Azepanyl(4-bromophenyl)methanone

  • Molecular FormulaC13H16BrNO
  • Average mass282.176 Da
  • Monoisotopic mass281.041504 Da
  • ChemSpider ID639885

More details:

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

1-Azepanyl(4-bromophenyl)methanone [ACD/IUPAC Name]
1-Azépanyl(4-bromophényl)méthanone [French] [ACD/IUPAC Name]
1-Azepanyl(4-bromphenyl)methanon [German] [ACD/IUPAC Name]
Azepan-1-yl-(4-bromo-phenyl)-methanone
Methanone, (4-bromophenyl)(hexahydro-1H-azepin-1-yl)- [ACD/Index Name]
1-(4-bromobenzoyl)azepane
1-[(4-BROMOPHENYL)CARBONYL]AZEPANE
1H-azepine, 1-(4-bromobenzoyl)hexahydro-
301228-26-2 [RN]
azaperhydroepinyl 4-bromophenyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03215240 [DBID]
ZINC00146653 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 392.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.3±23.2 °C
Index of Refraction: 1.572
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.33
ACD/KOC (pH 5.5): 1282.64
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.33
ACD/KOC (pH 7.4): 1282.64
Polar Surface Area: 20 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 208.5±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-006  (Modified Grain method)
    Subcooled liquid VP: 6.59E-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):  16.92
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -6.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7130
   Biowin2 (Non-Linear Model)     :   0.5038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3854  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3173
   Biowin6 (MITI Non-Linear Model):   0.2087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8336
 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):  0.00879 Pa (6.59E-005 mm Hg)
  Log Koa (Koawin est  ): 10.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000341 
       Octanol/air (Koa) model:  0.00305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0122 
       Mackay model           :  0.0266 
       Octanol/air (Koa) model:  0.196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1914 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2028
      Log Koc:  3.307 

 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 = 1.972 (BCF = 93.8)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.69E+005  hours   (7041 days)
    Half-Life from Model Lake : 1.844E+006  hours   (7.682E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.0384          8.23         1000       
   Water     12.4            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.837           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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