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Search term: MF = 'C_{12}H_{15}ClO'
ChemSpider 2D Image | 4-CHLORO-1-(3,4-DIMETHYLPHENYL)-1-BUTANONE | C12H15ClO

4-CHLORO-1-(3,4-DIMETHYLPHENYL)-1-BUTANONE

  • Molecular FormulaC12H15ClO
  • Average mass210.700 Da
  • Monoisotopic mass210.081146 Da
  • ChemSpider ID89182

More details:

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

1-Butanone, 4-chloro-1-(3,4-dimethylphenyl)- [ACD/Index Name]
277-806-6 [EINECS]
4-Chlor-1-(3,4-dimethylphenyl)-1-butanon [German] [ACD/IUPAC Name]
4-CHLORO-1-(3,4-DIMETHYLPHENYL)-1-BUTANONE [ACD/IUPAC Name]
4-Chloro-1-(3,4-diméthylphényl)-1-butanone [French] [ACD/IUPAC Name]
74298-66-1 [RN]
1-(3,4-dimethylphenyl)-4-chlorobutan-1-one
4-chloro-1-(3,4-dimethylphenyl)butan-1-one
4-chloro-3',4'-dimethylbutyrophenone
4-chloro-N-[(4-methylphenyl)methyl]aniline
More...

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

CCRIS 4693 [DBID]
NSC163132 [DBID]
ZINC01635546 [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: 336.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.9±3.0 kJ/mol
    Flash Point: 183.9±15.7 °C
    Index of Refraction: 1.519
    Molar Refractivity: 60.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 715.86
    ACD/KOC (pH 5.5): 3846.68
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 715.86
    ACD/KOC (pH 7.4): 3846.68
    Polar Surface Area: 17 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 197.9±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000496  (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):  14.65
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.42E-006  atm-m3/mole
   Group Method:   5.35E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.387E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -3.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6520
   Biowin2 (Non-Linear Model)     :   0.2433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3882  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2839  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4599
   Biowin6 (MITI Non-Linear Model):   0.2498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5223
 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  ): 7.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-005 
       Octanol/air (Koa) model:  8.09E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000564 
       Mackay model           :  0.00125 
       Octanol/air (Koa) model:  0.000647 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5698 E-12 cm3/molecule-sec
      Half-Life =     1.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.977 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    :  813.1
      Log Koc:  2.910 

 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 = 1.543 (BCF = 34.95)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1590  hours   (66.25 days)
    Half-Life from Model Lake : 1.747E+004  hours   (727.8 days)

 Removal In Wastewater Treatment:
    Total removal:              30.08  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.72            30           1000       
   Water     15.9            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  3.74            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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