ChemSpider 2D Image | 2-CHLORO-1-(2,5-DIMETHOXYPHENYL)ETHANONE | C10H11ClO3

2-CHLORO-1-(2,5-DIMETHOXYPHENYL)ETHANONE

  • Molecular FormulaC10H11ClO3
  • Average mass214.645 Da
  • Monoisotopic mass214.039673 Da
  • ChemSpider ID240749

More details:

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

1204-22-4 [RN]
2-Chlor-1-(2,5-dimethoxyphenyl)ethanon [German] [ACD/IUPAC Name]
2-chloro-1-(2,5-dimethoxyphenyl)ethan-1-one
2-CHLORO-1-(2,5-DIMETHOXYPHENYL)ETHANONE [ACD/IUPAC Name]
2-Chloro-1-(2,5-diméthoxyphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-chloro-1-(2,5-dimethoxyphenyl)- [ACD/Index Name]
MFCD03701176 [MDL number]
[1204-22-4] [RN]
1-(2,5-dimethoxyphenyl)-2-chloroethan-1-one
1-(2?,5?-Dimethoxyphenyl)-2-chloroethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC118988 [DBID]
ZINC01708786 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 318.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 134.9±22.7 °C
    Index of Refraction: 1.516
    Molar Refractivity: 54.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.75
    ACD/KOC (pH 5.5): 325.83
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.75
    ACD/KOC (pH 7.4): 325.83
    Polar Surface Area: 36 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 36.8±3.0 dyne/cm
    Molar Volume: 180.4±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00036  (Modified Grain method)
    Subcooled liquid VP: 0.00136 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):  603.6
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  763.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-008  atm-m3/mole
   Group Method:   2.18E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.684E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -6.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8046
   Biowin2 (Non-Linear Model)     :   0.8958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4129  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6577
   Biowin6 (MITI Non-Linear Model):   0.4994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3661
 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):  0.181 Pa (0.00136 mm Hg)
  Log Koa (Koawin est  ): 8.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  6.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000597 
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.00486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8820 E-12 cm3/molecule-sec
      Half-Life =     0.566 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000959 (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 = 0.069 (BCF = 1.172)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        395  hours   (16.46 days)
    Half-Life from Model Lake :       4432  hours   (184.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.696           13.6         1000       
   Water     29.2            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 826 hr

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