ChemSpider 2D Image | (2,6-Dimethyl-4-morpholinyl)(4-iodophenyl)methanone | C13H16INO2


  • Molecular FormulaC13H16INO2
  • Average mass345.176 Da
  • Monoisotopic mass345.022552 Da
  • ChemSpider ID2234043

More details:

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

(2,6-Dimethyl-4-morpholinyl)(4-iodophenyl)methanone [ACD/IUPAC Name]
(2,6-Diméthyl-4-morpholinyl)(4-iodophényl)méthanone [French] [ACD/IUPAC Name]
(2,6-Dimethyl-4-morpholinyl)(4-iodphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, (2,6-dimethyl-4-morpholinyl)(4-iodophenyl)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 418.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 206.8±27.3 °C
Index of Refraction: 1.578
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 54.13
ACD/KOC (pH 5.5): 605.89
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 54.13
ACD/KOC (pH 7.4): 605.89
Polar Surface Area: 30 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 227.6±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-006  (Modified Grain method)
    Subcooled liquid VP: 1.64E-005 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):  65.97
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.468E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -8.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3126
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3285  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4727
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6910
 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):  0.00219 Pa (1.64E-005 mm Hg)
  Log Koa (Koawin est  ): 11.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  0.044 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0472 
       Mackay model           :  0.0989 
       Octanol/air (Koa) model:  0.779 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.0384 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156.9
      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 = 1.105 (BCF = 12.73)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.638E+007  hours   (1.516E+006 days)
    Half-Life from Model Lake : 3.969E+008  hours   (1.654E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.000272        4.66         1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.58e+003 hr


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