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Search term: MF = 'C_{12}H_{15}ClO'
ChemSpider 2D Image | 2-Chloro-1-(2,4,5-trimethylphenyl)-1-propanone | C12H15ClO

2-Chloro-1-(2,4,5-trimethylphenyl)-1-propanone

  • Molecular FormulaC12H15ClO
  • Average mass210.700 Da
  • Monoisotopic mass210.081146 Da
  • ChemSpider ID2917193

More details:

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

1-Propanone, 2-chloro-1-(2,4,5-trimethylphenyl)- [ACD/Index Name]
1-Propanone, 2-chloro-1-(2,4,5-trimethylphenyl)- (9CI)
2-Chlor-1-(2,4,5-trimethylphenyl)-1-propanon [German] [ACD/IUPAC Name]
2-Chloro-1-(2,4,5-trimethylphenyl)-1-propanone [ACD/IUPAC Name]
2-Chloro-1-(2,4,5-triméthylphényl)-1-propanone [French] [ACD/IUPAC Name]
2-Chloro-1-(2,4,5-trimethyl-phenyl)-propan-1-one
571155-28-7 [RN]
1-PROPANONE,2-CHLORO-1-(2,4,5-TRIMETHYLPHENYL)-
2-Chloro-1-(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)-ethanone
2-chloro-1-(2,4,5-trimethylphenyl)propan-1-one
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 311.8±37.0 °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: 174.7±17.6 °C
Index of Refraction: 1.520
Molar Refractivity: 60.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 685.85
ACD/KOC (pH 5.5): 3730.58
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 685.85
ACD/KOC (pH 7.4): 3730.58
Polar Surface Area: 17 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 198.1±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00141  (Modified Grain method)
    Subcooled liquid VP: 0.00357 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):  15.16
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.579E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -3.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.588
      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)    :   0.2947
   Biowin6 (MITI Non-Linear Model):   0.0927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1221
 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):  0.476 Pa (0.00357 mm Hg)
  Log Koa (Koawin est  ): 7.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E-006 
       Octanol/air (Koa) model:  9.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000228 
       Mackay model           :  0.000504 
       Octanol/air (Koa) model:  0.00076 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2323 E-12 cm3/molecule-sec
      Half-Life =     0.659 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  623.7
      Log Koc:  2.795 

 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 = 1.530 (BCF = 33.89)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      139.2  hours   (5.801 days)
    Half-Life from Model Lake :       1641  hours   (68.36 days)

 Removal In Wastewater Treatment:
    Total removal:              29.81  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.25  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.575           15.8         1000       
   Water     16.7            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  3.84            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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