ChemSpider 2D Image | 2-[(4-Iodophenyl)amino]-2-oxoethyl bicyclo[2.2.1]hept-2-ylacetate | C17H20INO3

2-[(4-Iodophenyl)amino]-2-oxoethyl bicyclo[2.2.1]hept-2-ylacetate

  • Molecular FormulaC17H20INO3
  • Average mass413.250 Da
  • Monoisotopic mass413.048767 Da
  • ChemSpider ID3271503

More details:

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

2-[(4-Iodophenyl)amino]-2-oxoethyl bicyclo[2.2.1]hept-2-ylacetate [ACD/IUPAC Name]
2-[(4-Iodphenyl)amino]-2-oxoethyl-bicyclo[2.2.1]hept-2-ylacetat [German] [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-2-ylacétate de 2-[(4-iodophényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-2-acetic acid, 2-[(4-iodophenyl)amino]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 527.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.0±25.9 °C
Index of Refraction: 1.626
Molar Refractivity: 92.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1552.69
ACD/KOC (pH 5.5): 6695.40
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1552.65
ACD/KOC (pH 7.4): 6695.21
Polar Surface Area: 55 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 262.3±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-010  (Modified Grain method)
    Subcooled liquid VP: 5.79E-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):  0.1478
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.542E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -8.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1765
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1830
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2514
 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):  7.72E-006 Pa (5.79E-008 mm Hg)
  Log Koa (Koawin est  ): 13.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.389 
       Octanol/air (Koa) model:  16.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1381 E-12 cm3/molecule-sec
      Half-Life =     0.757 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2297
      Log Koc:  3.361 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.508E-002  L/mol-sec
  Kb Half-Life at pH 8:     177.944  days   
  Kb Half-Life at pH 7:       4.872  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.118 (BCF = 1311)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.49E+007  hours   (1.454E+006 days)
    Half-Life from Model Lake : 3.808E+008  hours   (1.587E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.00451         18.2         1000       
   Water     8.36            900          1000       
   Soil      74.1            1.8e+003     1000       
   Sediment  17.5            8.1e+003     0          
     Persistence Time: 2.2e+003 hr

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