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Search term: 1204-21-3 (Found by approved synonym)
ChemSpider 2D Image | 2-Bromo-2',5'-Dimethoxyacetophenone | C10H11BrO3

2-Bromo-2',5'-Dimethoxyacetophenone

  • Molecular FormulaC10H11BrO3
  • Average mass259.096 Da
  • Monoisotopic mass257.989136 Da
  • ChemSpider ID64158

More details:

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

α-Bromo-2,5-dimethoxyacetophenone
1204-21-3 [RN]
214-873-2 [EINECS]
2-Brom-1-(2,5-dimethoxyphenyl)ethanon [German] [ACD/IUPAC Name]
2-Bromo-1-(2,5-dimethoxyphenyl)ethanone [ACD/IUPAC Name]
2-Bromo-1-(2,5-diméthoxyphényl)éthanone [French] [ACD/IUPAC Name]
2-Bromo-2',5'-Dimethoxyacetophenone
Ethanone, 2-bromo-1-(2,5-dimethoxyphenyl)- [ACD/Index Name]
α-Bromo-2',5'-dimethoxy acetophenone
α-Bromo-2',5'-dimethoxyacetophenone
More...

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

MFCD00000198 [DBID]
XV6ER0C1DT [DBID]
[1204-21-3] [DBID] [RN]
104582_ALDRICH [DBID]
CCRIS 4693 [DBID]
EINECS 214-873-2 [DBID]
SBB040610 [DBID]
UNII:XV6ER0C1DT [DBID]
ZINC02003732 [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: 323.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.5±3.0 kJ/mol
    Flash Point: 149.2±23.7 °C
    Index of Refraction: 1.542
    Molar Refractivity: 57.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.19
    ACD/KOC (pH 5.5): 350.45
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.19
    ACD/KOC (pH 7.4): 350.45
    Polar Surface Area: 36 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 182.1±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000203  (Modified Grain method)
    Subcooled liquid VP: 0.000892 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):  290
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  482.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-009  atm-m3/mole
   Group Method:   2.18E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.386E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -6.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8487
   Biowin2 (Non-Linear Model)     :   0.2554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5168  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6212
   Biowin6 (MITI Non-Linear Model):   0.2310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7399
 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):  0.119 Pa (0.000892 mm Hg)
  Log Koa (Koawin est  ): 8.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E-005 
       Octanol/air (Koa) model:  0.00023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00091 
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  0.018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8120 E-12 cm3/molecule-sec
      Half-Life =     0.569 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.17
      Log Koc:  1.664 

 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 = 0.138 (BCF = 1.373)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      433.9  hours   (18.08 days)
    Half-Life from Model Lake :       4869  hours   (202.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.671           13.6         1000       
   Water     27.6            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 853 hr

    Click to predict properties on the Chemicalize site


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