ChemSpider 2D Image | (2-Iodophenyl)(2-methyl-4,5-dihydro-1H-imidazol-1-yl)methanone | C11H11IN2O

(2-Iodophenyl)(2-methyl-4,5-dihydro-1H-imidazol-1-yl)methanone

  • Molecular FormulaC11H11IN2O
  • Average mass314.122 Da
  • Monoisotopic mass313.991608 Da
  • ChemSpider ID3671027

More details:






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

(2-Iodophenyl)(2-methyl-4,5-dihydro-1H-imidazol-1-yl)methanone [ACD/IUPAC Name]
(2-Iodophényl)(2-méthyl-4,5-dihydro-1H-imidazol-1-yl)méthanone [French] [ACD/IUPAC Name]
(2-Iodphenyl)(2-methyl-4,5-dihydro-1H-imidazol-1-yl)methanon [German] [ACD/IUPAC Name]
Methanone, (4,5-dihydro-2-methyl-1H-imidazol-1-yl)(2-iodophenyl)- [ACD/Index Name]
(2-IODOPHENYL)-(2-METHYL-4,5-DIHYDROIMIDAZOL-1-YL)METHANONE

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

Density: 1.7±0.1 g/cm3
Boiling Point: 379.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 183.2±28.4 °C
Index of Refraction: 1.675
Molar Refractivity: 68.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.34
ACD/KOC (pH 5.5): 115.20
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.37
ACD/KOC (pH 7.4): 115.98
Polar Surface Area: 33 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 182.2±7.0 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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-006  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  15.36
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.916E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -8.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0495
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4058  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4070
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4331
 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):  0.00441 Pa (3.31E-005 mm Hg)
  Log Koa (Koawin est  ): 11.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00068 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.024 
       Mackay model           :  0.0516 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0890 E-12 cm3/molecule-sec
      Half-Life =     0.532 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1006
      Log Koc:  3.003 

 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 = 1.842 (BCF = 69.56)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+007  hours   (4.532E+005 days)
    Half-Life from Model Lake : 1.187E+008  hours   (4.944E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.000734        12.8         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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