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Search term: MF = 'C_{17}H_{15}IO_{3}'
ChemSpider 2D Image | 2-[Bis(5-methyl-2-furyl)methyl]-4-iodophenol | C17H15IO3

2-[Bis(5-methyl-2-furyl)methyl]-4-iodophenol

  • Molecular FormulaC17H15IO3
  • Average mass394.204 Da
  • Monoisotopic mass394.006592 Da
  • ChemSpider ID2032595

More details:

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

2-[Bis(5-methyl-2-furyl)methyl]-4-iodophenol [ACD/IUPAC Name]
2-[Bis(5-méthyl-2-furyl)méthyl]-4-iodophénol [French] [ACD/IUPAC Name]
2-[Bis(5-methyl-2-furyl)methyl]-4-iodphenol [German] [ACD/IUPAC Name]
2-[Bis-(5-methyl-furan-2-yl)-methyl]-4-iodo-phenol
Phenol, 2-[bis(5-methyl-2-furanyl)methyl]-4-iodo- [ACD/Index Name]
2-(bis(5-methyl-2-furyl)methyl)-4-iodophenol
2-(bis(5-methyl-2-furyl)methyl)-4-iodophenol (en)
2-[bis(5-methylfuran-2-yl)methyl]-4-iodophenol
220900-80-1 [RN]
AC1MBIXS
More...

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

BAS 00612943 [DBID]
ZINC03846754 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 398.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 194.5±27.9 °C
Index of Refraction: 1.626
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6242.50
ACD/KOC (pH 5.5): 18124.74
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6098.22
ACD/KOC (pH 7.4): 17705.82
Polar Surface Area: 47 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 251.3±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-009  (Modified Grain method)
    Subcooled liquid VP: 3.57E-007 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):  0.04299
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0811
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1149  (months      )
   Biowin4 (Primary Survey Model) :   2.9860  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6497
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5761
 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):  4.76E-005 Pa (3.57E-007 mm Hg)
  Log Koa (Koawin est  ): 13.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.063 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.695 
       Mackay model           :  0.834 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3520 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.765 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.179E+005
      Log Koc:  5.963 

 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 = 4.231 (BCF = 1.701e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.029E+006  hours   (4.286E+004 days)
    Half-Life from Model Lake : 1.122E+007  hours   (4.676E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.00595         1.27         1000       
   Water     1.87            1.44e+003    1000       
   Soil      40.3            2.88e+003    1000       
   Sediment  57.8            1.3e+004     0          
     Persistence Time: 4.99e+003 hr

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