ChemSpider 2D Image | 4-chloro-2',4'-dimethoxybutyrophenone | C12H15ClO3

4-chloro-2',4'-dimethoxybutyrophenone

  • Molecular FormulaC12H15ClO3
  • Average mass242.699 Da
  • Monoisotopic mass242.070969 Da
  • ChemSpider ID89179

More details:

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

1-Butanone, 4-chloro-1-(2,4-dimethoxyphenyl)- [ACD/Index Name]
279-432-9 [EINECS]
4-Chlor-1-(2,4-dimethoxyphenyl)-1-butanon [German] [ACD/IUPAC Name]
4-Chloro-1-(2,4-dimethoxyphenyl)-1-butanone [ACD/IUPAC Name]
4-Chloro-1-(2,4-diméthoxyphényl)-1-butanone [French] [ACD/IUPAC Name]
4-CHLORO-1-(2,4-DIMETHOXYPHENYL)BUTAN-1-ONE
4-chloro-2',4'-dimethoxybutyrophenone
80269-97-2 [RN]
MFCD00018991 [MDL number]
1-(2,4-dimethoxyphenyl)-4-chlorobutan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC163129 [DBID]
ZINC01635543 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 381.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 157.6±24.1 °C
Index of Refraction: 1.509
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.39
ACD/KOC (pH 5.5): 846.74
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.39
ACD/KOC (pH 7.4): 846.74
Polar Surface Area: 36 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 213.4±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000324 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):  61.81
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.838 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-008  atm-m3/mole
   Group Method:   3.08E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.384E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -6.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7913
   Biowin2 (Non-Linear Model)     :   0.8523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6731
   Biowin6 (MITI Non-Linear Model):   0.5116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4181
 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):  0.0432 Pa (0.000324 mm Hg)
  Log Koa (Koawin est  ): 9.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-005 
       Octanol/air (Koa) model:  0.000331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0025 
       Mackay model           :  0.00552 
       Octanol/air (Koa) model:  0.0258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.2687 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00401 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.1
      Log Koc:  2.196 

 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 = 0.825 (BCF = 6.685)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2963  hours   (123.5 days)
    Half-Life from Model Lake : 3.245E+004  hours   (1352 days)

 Removal In Wastewater Treatment:
    Total removal:               6.35  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0574          1.26         1000       
   Water     19.3            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.513           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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