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Search term: MF = 'C_{10}H_{10}INO'
ChemSpider 2D Image | 5-(Iodomethyl)-2-phenyl-4,5-dihydro-1,3-oxazole | C10H10INO

5-(Iodomethyl)-2-phenyl-4,5-dihydro-1,3-oxazole

  • Molecular FormulaC10H10INO
  • Average mass287.097 Da
  • Monoisotopic mass286.980713 Da
  • ChemSpider ID10019655

More details:

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

5-(Iodmethyl)-2-phenyl-4,5-dihydro-1,3-oxazol [German] [ACD/IUPAC Name]
5-(Iodomethyl)-2-phenyl-4,5-dihydro-1,3-oxazole [ACD/IUPAC Name]
5-(Iodométhyl)-2-phényl-4,5-dihydro-1,3-oxazole [French] [ACD/IUPAC Name]
Oxazole, 4,5-dihydro-5-(iodomethyl)-2-phenyl- [ACD/Index Name]
200573-05-3 [RN]
MFCD29907197

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

Density: 1.7±0.1 g/cm3
Boiling Point: 354.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 168.4±20.4 °C
Index of Refraction: 1.655
Molar Refractivity: 60.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.40
ACD/KOC (pH 5.5): 695.80
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.26
ACD/KOC (pH 7.4): 715.29
Polar Surface Area: 22 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 165.3±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000107  (Modified Grain method)
    Subcooled liquid VP: 0.000523 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):  7.285
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.548E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -5.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7390
   Biowin2 (Non-Linear Model)     :   0.6750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5867  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0193
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5225
 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):  0.0697 Pa (0.000523 mm Hg)
  Log Koa (Koawin est  ): 8.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.3E-005 
       Octanol/air (Koa) model:  0.000222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00155 
       Mackay model           :  0.00343 
       Octanol/air (Koa) model:  0.0175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9251 E-12 cm3/molecule-sec
      Half-Life =     1.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  577
      Log Koc:  2.761 

 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 = 2.277 (BCF = 189.1)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4962  hours   (206.7 days)
    Half-Life from Model Lake : 5.427E+004  hours   (2261 days)

 Removal In Wastewater Treatment:
    Total removal:              24.51  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.22  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.512           25.9         1000       
   Water     15              900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  2.61            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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