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Search term: 205178-80-9 (Found by approved synonym)
ChemSpider 2D Image | 2-Bromo-1-(4-chloro-3-methylphenyl)ethanone | C9H8BrClO

2-Bromo-1-(4-chloro-3-methylphenyl)ethanone

  • Molecular FormulaC9H8BrClO
  • Average mass247.516 Da
  • Monoisotopic mass245.944702 Da
  • ChemSpider ID515323

More details:

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

205178-80-9 [RN]
2-Brom-1-(4-chlor-3-methylphenyl)ethanon [German] [ACD/IUPAC Name]
2-Bromo-1-(4-chloro-3-methylphenyl)ethan-1-one
2-Bromo-1-(4-chloro-3-methylphenyl)ethanone [ACD/IUPAC Name]
2-Bromo-1-(4-chloro-3-méthylphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-bromo-1-(4-chloro-3-methylphenyl)- [ACD/Index Name]
GR B1 DV1E [WLN]
[205178-80-9] [RN]
1,4-Dioxaspiro[4.5]decane-8-carbonitrile [ACD/Index Name] [ACD/IUPAC Name]
2-bromo-1-(4-chloro-3-methyl-phenyl)-ethanone
More...

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

CCRIS 4693 [DBID]
ZINC00152660 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 312.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 142.7±23.7 °C
Index of Refraction: 1.576
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 172.93
ACD/KOC (pH 5.5): 1391.48
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 172.93
ACD/KOC (pH 7.4): 1391.48
Polar Surface Area: 17 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 162.4±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000926  (Modified Grain method)
    Subcooled liquid VP: 0.00275 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):  44.39
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  126.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-007  atm-m3/mole
   Group Method:   3.01E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.794E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -4.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4626
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3772  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3120
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2311
 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):  0.367 Pa (0.00275 mm Hg)
  Log Koa (Koawin est  ): 7.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-006 
       Octanol/air (Koa) model:  1.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000295 
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  0.000841 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8649 E-12 cm3/molecule-sec
      Half-Life =     5.735 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    68.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239
      Log Koc:  2.378 

 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 = 0.931 (BCF = 8.528)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      307.6  hours   (12.82 days)
    Half-Life from Model Lake :       3488  hours   (145.3 days)

 Removal In Wastewater Treatment:
    Total removal:               8.08  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.78  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.9             138          1000       
   Water     18.2            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.667           8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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