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Search term: MF = 'C_{12}H_{15}ClO'
ChemSpider 2D Image | 1-(3-Chloromethyl-2,4,6-trimethylphenyl)ethanone | C12H15ClO

1-(3-Chloromethyl-2,4,6-trimethylphenyl)ethanone

  • Molecular FormulaC12H15ClO
  • Average mass210.700 Da
  • Monoisotopic mass210.081146 Da
  • ChemSpider ID527576

More details:

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

1-(3-(chloromethyl)-2,4,6-trimethylphenyl)ethan-1-one
1-(3-Chloromethyl-2,4,6-trimethylphenyl)ethanone
1-[3-(Chlormethyl)-2,4,6-trimethylphenyl]ethanon [German] [ACD/IUPAC Name]
1-[3-(Chloromethyl)-2,4,6-trimethylphenyl]ethanone [ACD/IUPAC Name]
1-[3-(Chlorométhyl)-2,4,6-triméthylphényl]éthanone [French] [ACD/IUPAC Name]
412013-51-5 [RN]
Ethanone, 1-[3-(chloromethyl)-2,4,6-trimethylphenyl]- [ACD/Index Name]
MFCD06357415 [MDL number]
1-(3-(Chloromethyl)-2,4,6-trimethylphenyl)ethanone
1-?[3-?(chloromethyl)?-?2,?4,?6-?trimethylphenyl]?-Ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03887716 [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: 330.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 181.7±15.7 °C
Index of Refraction: 1.525
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 703.96
ACD/KOC (pH 5.5): 3800.80
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 703.96
ACD/KOC (pH 7.4): 3800.80
Polar Surface Area: 17 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 197.5±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000439  (Modified Grain method)
    Subcooled liquid VP: 0.00144 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):  11.75
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.812 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-006  atm-m3/mole
   Group Method:   9.96E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -3.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7067
   Biowin2 (Non-Linear Model)     :   0.3641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3133  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2153  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2814
   Biowin6 (MITI Non-Linear Model):   0.0812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8681
 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):  0.192 Pa (0.00144 mm Hg)
  Log Koa (Koawin est  ): 7.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-005 
       Octanol/air (Koa) model:  1.54E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000564 
       Mackay model           :  0.00125 
       Octanol/air (Koa) model:  0.00123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3964 E-12 cm3/molecule-sec
      Half-Life =     0.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  667
      Log Koc:  2.824 

 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 = 1.630 (BCF = 42.65)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      854.8  hours   (35.62 days)
    Half-Life from Model Lake :       9447  hours   (393.6 days)

 Removal In Wastewater Treatment:
    Total removal:              35.86  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.415           12           1000       
   Water     16.4            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  5.12            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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