Found 1 result

Search term: VEOANEHUOYJHTH (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 2-Methyl-1-(4-methylphenyl)-2-(4-morpholinyl)-1-propanone | C15H21NO2

2-Methyl-1-(4-methylphenyl)-2-(4-morpholinyl)-1-propanone

  • Molecular FormulaC15H21NO2
  • Average mass247.333 Da
  • Monoisotopic mass247.157227 Da
  • ChemSpider ID14453085

More details:






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

1-Propanone, 2-methyl-1-(4-methylphenyl)-2-(4-morpholinyl)- [ACD/Index Name]
2-Methyl-1-(4-methylphenyl)-2-(4-morpholinyl)-1-propanon [German] [ACD/IUPAC Name]
2-Methyl-1-(4-methylphenyl)-2-(4-morpholinyl)-1-propanone [ACD/IUPAC Name]
2-Méthyl-1-(4-méthylphényl)-2-(4-morpholinyl)-1-propanone [French] [ACD/IUPAC Name]
[104856-52-2]
104856-52-2 [RN]
'104856-52-2
2-Methyl-1-(4-methylphenyl)-2-(morpholin-4-yl)propan-1-one
2-Methyl-2-morpholino-1-(p-tolyl)propan-1-one
2-methyl-2-morpholino-1-p-tolylpropan-1-one
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-28412]
    • Safety:

      20/21/22 Novochemy [NC-28412]
      20/21/36/37/39 Novochemy [NC-28412]
      GHS07; GHS09 Novochemy [NC-28412]
      H332; H403 Novochemy [NC-28412]
      P332+P313; P305+P351+P338 Novochemy [NC-28412]
      R52/53 Novochemy [NC-28412]
      Warning Novochemy [NC-28412]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 366.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 175.4±25.1 °C
Index of Refraction: 1.534
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 56.40
ACD/KOC (pH 5.5): 589.38
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.73
ACD/KOC (pH 7.4): 718.29
Polar Surface Area: 30 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 230.5±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000245 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):  1300
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39259 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.987E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -7.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0453
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0797  (months      )
   Biowin4 (Primary Survey Model) :   2.9490  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2324
   Biowin6 (MITI Non-Linear Model):   0.0720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6148
 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):  0.0327 Pa (0.000245 mm Hg)
  Log Koa (Koawin est  ): 9.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-005 
       Octanol/air (Koa) model:  0.00218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00331 
       Mackay model           :  0.00729 
       Octanol/air (Koa) model:  0.148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.6560 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0053 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  184.7
      Log Koc:  2.266 

 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 = 0.518 (BCF = 3.297)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.138E+005  hours   (2.974E+004 days)
    Half-Life from Model Lake : 7.787E+006  hours   (3.245E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0063          1.75         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.163           1.3e+004     0          
     Persistence Time: 2.3e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement