ChemSpider 2D Image | 2-[(4-Iodo-2-methylphenyl)amino]-2-oxoethyl 5-methyl-2-furoate | C15H14INO4

2-[(4-Iodo-2-methylphenyl)amino]-2-oxoethyl 5-methyl-2-furoate

  • Molecular FormulaC15H14INO4
  • Average mass399.180 Da
  • Monoisotopic mass398.996735 Da
  • ChemSpider ID1916438

More details:

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

2-[(4-Iod-2-methylphenyl)amino]-2-oxoethyl-5-methyl-2-furoat [German] [ACD/IUPAC Name]
2-[(4-Iodo-2-methylphenyl)amino]-2-oxoethyl 5-methyl-2-furoate [ACD/IUPAC Name]
2-Furancarboxylic acid, 5-methyl-, 2-[(4-iodo-2-methylphenyl)amino]-2-oxoethyl ester [ACD/Index Name]
5-Méthyl-2-furoate de 2-[(4-iodo-2-méthylphényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]

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

ZINC03455227 [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: 540.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 280.9±30.1 °C
Index of Refraction: 1.635
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 303.36
ACD/KOC (pH 5.5): 2080.63
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 303.36
ACD/KOC (pH 7.4): 2080.57
Polar Surface Area: 69 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 242.2±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 8.83E-008 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):  3.75
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.611E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -9.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2926
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2084  (months      )
   Biowin4 (Primary Survey Model) :   3.4421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2157
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7546
 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):  1.18E-005 Pa (8.83E-008 mm Hg)
  Log Koa (Koawin est  ): 13.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  2.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5993 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1043
      Log Koc:  3.018 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.432E-001  L/mol-sec
  Kb Half-Life at pH 8:      32.982  days   
  Kb Half-Life at pH 7:     329.824  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.930 (BCF = 85.15)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.017E+008  hours   (8.404E+006 days)
    Half-Life from Model Lake :   2.2E+009  hours   (9.168E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.000407        6.32         1000       
   Water     9.37            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.659           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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