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Search term: MF = 'C_{13}H_{15}BrClNO'
ChemSpider 2D Image | 1-Azepanyl(5-bromo-2-chlorophenyl)methanone | C13H15BrClNO

1-Azepanyl(5-bromo-2-chlorophenyl)methanone

  • Molecular FormulaC13H15BrClNO
  • Average mass316.621 Da
  • Monoisotopic mass315.002533 Da
  • ChemSpider ID847734

More details:

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

1-Azepanyl(5-brom-2-chlorphenyl)methanon [German] [ACD/IUPAC Name]
1-Azepanyl(5-bromo-2-chlorophenyl)methanone [ACD/IUPAC Name]
1-Azépanyl(5-bromo-2-chlorophényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (5-bromo-2-chlorophenyl)(hexahydro-1H-azepin-1-yl)- [ACD/Index Name]
1-(5-bromo-2-chlorobenzoyl)azepane
1-[(5-bromo-2-chlorophenyl)carbonyl]azepane

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

ZINC00621229 [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: 427.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.2±25.9 °C
Index of Refraction: 1.581
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 439.00
ACD/KOC (pH 5.5): 2710.69
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 439.00
ACD/KOC (pH 7.4): 2710.69
Polar Surface Area: 20 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 220.4±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-006  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  3.002
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.290E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -6.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5142
   Biowin2 (Non-Linear Model)     :   0.0766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1027  (months      )
   Biowin4 (Primary Survey Model) :   3.2775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2128
   Biowin6 (MITI Non-Linear Model):   0.0650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1404
 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):  0.00313 Pa (2.35E-005 mm Hg)
  Log Koa (Koawin est  ): 10.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000957 
       Octanol/air (Koa) model:  0.0179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0334 
       Mackay model           :  0.0711 
       Octanol/air (Koa) model:  0.589 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4309 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3352
      Log Koc:  3.525 

 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 = 2.468 (BCF = 294.1)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.412E+005  hours   (1.005E+004 days)
    Half-Life from Model Lake : 2.631E+006  hours   (1.096E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.0188          8.44         1000       
   Water     8.77            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  3.44            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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