ChemSpider 2D Image | 1-(3-Iodophenyl)-1H-pyrrole-2,5-dione | C10H6INO2

1-(3-Iodophenyl)-1H-pyrrole-2,5-dione

  • Molecular FormulaC10H6INO2
  • Average mass299.065 Da
  • Monoisotopic mass298.944305 Da
  • ChemSpider ID112193

More details:






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

1-(3-Iodophenyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-(3-Iodophényl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1-(3-Iodphenyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1H-Pyrrole-2,5-dione, 1-(3-iodophenyl)- [ACD/Index Name]
1-(3-iodophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
135861-54-0 [RN]
1H-Pyrrole-2,5-dione,1-(3-iodophenyl)-
MFCD03031016 [MDL number]
N-(3-iodophenyl)maleimide

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

ZINC00859266 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point: 393.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 191.9±23.2 °C
Index of Refraction: 1.705
Molar Refractivity: 59.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.07
ACD/KOC (pH 5.5): 126.50
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.07
ACD/KOC (pH 7.4): 126.50
Polar Surface Area: 37 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 152.3±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  219.8
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.422E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -6.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1535
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5164
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3073
 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):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 8.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  8.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  0.00708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4425 E-12 cm3/molecule-sec
      Half-Life =     1.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.291 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.81
      Log Koc:  1.777 

 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 = 0.880 (BCF = 7.588)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.339E+005  hours   (5580 days)
    Half-Life from Model Lake : 1.461E+006  hours   (6.088E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.115           21.3         1000       
   Water     23.1            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0945          8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

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