ChemSpider 2D Image | 3-(4-Amino-3-iodophenyl)-3-ethyl-2,6-piperidinedione | C13H15IN2O2

3-(4-Amino-3-iodophenyl)-3-ethyl-2,6-piperidinedione

  • Molecular FormulaC13H15IN2O2
  • Average mass358.175 Da
  • Monoisotopic mass358.017822 Da
  • ChemSpider ID159593

More details:

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

2,6-Piperidinedione, 3-(4-amino-3-iodophenyl)-3-ethyl- [ACD/Index Name]
3-(4-Amino-3-iodophenyl)-3-ethyl-2,6-piperidinedione [ACD/IUPAC Name]
3-(4-Amino-3-iodophényl)-3-éthyl-2,6-pipéridinedione [French] [ACD/IUPAC Name]
3-(4-Amino-3-iodphenyl)-3-ethyl-2,6-piperidindion [German] [ACD/IUPAC Name]
120571-81-5 [RN]
2,6-PIPERIDINEDIONE,3-(4-AMINO-3-IODOPHENYL)-3-ETHYL-, (+)-
3-(4-amino-3-iodophenyl)-3-ethylpiperidine-2,6-dione
61435-64-1 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 506.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.3±30.1 °C
Index of Refraction: 1.622
Molar Refractivity: 77.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.38
ACD/KOC (pH 5.5): 352.29
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.40
ACD/KOC (pH 7.4): 352.48
Polar Surface Area: 72 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 220.0±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-012  (Modified Grain method)
    Subcooled liquid VP: 5.09E-010 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):  110.9
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  395.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.094E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -10.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5993
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0156  (months      )
   Biowin4 (Primary Survey Model) :   2.9421  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7136
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3559
 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):  6.79E-008 Pa (5.09E-010 mm Hg)
  Log Koa (Koawin est  ): 12.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.2 
       Octanol/air (Koa) model:  1.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0356 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  548.8
      Log Koc:  2.739 

 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 = 0.831 (BCF = 6.773)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.827E+009  hours   (1.178E+008 days)
    Half-Life from Model Lake : 3.084E+010  hours   (1.285E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.00761         3.83         1000       
   Water     23.7            1.44e+003    1000       
   Soil      76.2            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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