ChemSpider 2D Image | 2-(4-Iodo-phenyl)-isoindole-1,3-dione | C14H8INO2

2-(4-Iodo-phenyl)-isoindole-1,3-dione

  • Molecular FormulaC14H8INO2
  • Average mass349.123 Da
  • Monoisotopic mass348.959961 Da
  • ChemSpider ID553428

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(4-iodophenyl)- [ACD/Index Name]
2-(4-Iodophenyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(4-Iodophényl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(4-Iodo-phenyl)-isoindole-1,3-dione
2-(4-Iodphenyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(4-IODOPHENYL)-2,3-DIHYDRO-1H-ISOINDOLE-1,3-DIONE
2-(4-iodophenyl)benzo[c]azolidine-1,3-dione
2-(4-iodophenyl)isoindole-1,3-dione
2-(4-iodophenyl)isoindoline-1,3-dione
54376-74-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00121210 [DBID]
ZINC00360857 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 464.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.5±29.3 °C
Index of Refraction: 1.725
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.81
ACD/KOC (pH 5.5): 985.57
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.81
ACD/KOC (pH 7.4): 985.57
Polar Surface Area: 37 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 65.3±3.0 dyne/cm
Molar Volume: 188.8±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-010  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  12.2
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.676E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -6.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1773
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6448
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  5.39E-006 Pa (4.04E-008 mm Hg)
  Log Koa (Koawin est  ): 9.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.557 
       Octanol/air (Koa) model:  0.000728 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.055 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8507 E-12 cm3/molecule-sec
      Half-Life =     2.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.5
      Log Koc:  2.063 

 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 = 1.744 (BCF = 55.5)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.967E+004  hours   (3736 days)
    Half-Life from Model Lake : 9.784E+005  hours   (4.077E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.378           52.9         1000       
   Water     14.1            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.47            8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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