ChemSpider 2D Image | BADAN | C14H14BrNO

BADAN

  • Molecular FormulaC14H14BrNO
  • Average mass292.171 Da
  • Monoisotopic mass291.025879 Da
  • ChemSpider ID2043312

More details:

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

210832-86-3 [RN]
2-Brom-1-[6-(dimethylamino)-2-naphthyl]ethanon [German] [ACD/IUPAC Name]
2-Bromo-1-(6-(dimethylamino)naphthalen-2-yl)ethanone
2-Bromo-1-[6-(dimethylamino)-2-naphthyl]ethanone [ACD/IUPAC Name]
2-Bromo-1-[6-(diméthylamino)-2-naphtyl]éthanone [French] [ACD/IUPAC Name]
6-BROMOACETYL-2-DIMETHYLAMINONAPHTHALENE
BADAN
Ethanone, 2-bromo-1-[6-(dimethylamino)-2-naphthalenyl]- [ACD/Index Name]
2-Bromo-1-[6-(dimethylamino)-2-naphthalenyl]ethanone
2-BROMO-1-[6-(DIMETHYLAMINO)NAPHTHALEN-2-YL]ETHAN-1-ONE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 415.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 205.0±23.2 °C
    Index of Refraction: 1.660
    Molar Refractivity: 76.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 334.43
    ACD/KOC (pH 5.5): 2199.38
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 351.43
    ACD/KOC (pH 7.4): 2311.19
    Polar Surface Area: 20 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 206.3±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-006  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  18.03
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.312E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -7.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3638
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1514  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0721
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9773
 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):  0.00436 Pa (3.27E-005 mm Hg)
  Log Koa (Koawin est  ): 10.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000688 
       Octanol/air (Koa) model:  0.00804 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0243 
       Mackay model           :  0.0522 
       Octanol/air (Koa) model:  0.391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.7257 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2763
      Log Koc:  3.441 

 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 = 1.055 (BCF = 11.36)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.719E+005  hours   (2.383E+004 days)
    Half-Life from Model Lake : 6.239E+006  hours   (2.599E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.0108          1.27         1000       
   Water     13.1            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.698           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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