ChemSpider 2D Image | 2-(Iodomethyl)-1,5-dimethyl-1,2-dihydrofuro[2,3-c]quinolin-4(5H)-one | C14H14INO2

2-(Iodomethyl)-1,5-dimethyl-1,2-dihydrofuro[2,3-c]quinolin-4(5H)-one

  • Molecular FormulaC14H14INO2
  • Average mass355.171 Da
  • Monoisotopic mass355.006927 Da
  • ChemSpider ID17251710

More details:

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

2-(Iodmethyl)-1,5-dimethyl-1,2-dihydrofuro[2,3-c]chinolin-4(5H)-on [German] [ACD/IUPAC Name]
2-(Iodométhyl)-1,5-diméthyl-1,2-dihydrofuro[2,3-c]quinoléin-4(5H)-one [French] [ACD/IUPAC Name]
2-(Iodomethyl)-1,5-dimethyl-1,2-dihydrofuro[2,3-c]quinolin-4(5H)-one [ACD/IUPAC Name]
918785-29-2 [RN]
Furo[2,3-c]quinolin-4(5H)-one, 1,2-dihydro-2-(iodomethyl)-1,5-dimethyl- [ACD/Index Name]
2-(IODOMETHYL)-1,5-DIMETHYL-1H,2H,4H,5H-FURO[2,3-C]QUINOLIN-4-ONE
2-(IODOMETHYL)-1,5-DIMETHYL-1H,2H-FURO[2,3-C]QUINOLIN-4-ONE

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

Density: 1.7±0.1 g/cm3
Boiling Point: 427.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.2±28.7 °C
Index of Refraction: 1.673
Molar Refractivity: 77.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 105.40
ACD/KOC (pH 5.5): 976.24
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.40
ACD/KOC (pH 7.4): 976.25
Polar Surface Area: 30 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 207.4±5.0 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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-008  (Modified Grain method)
    Subcooled liquid VP: 2.07E-006 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):  45.18
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  212.55 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.703E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -7.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4412
   Biowin2 (Non-Linear Model)     :   0.0588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1084
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4250
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 9.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.00219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.8696 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.864 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  175.6
      Log Koc:  2.245 

 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 = 1.199 (BCF = 15.8)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.362E+006  hours   (5.676E+004 days)
    Half-Life from Model Lake : 1.486E+007  hours   (6.192E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.00653         0.364        1000       
   Water     18.8            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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