ChemSpider 2D Image | propyliodone | C10H11I2NO3

propyliodone

  • Molecular FormulaC10H11I2NO3
  • Average mass447.008 Da
  • Monoisotopic mass446.882813 Da
  • ChemSpider ID4780

More details:






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

(3,5-Diiodo-4-oxo-1(4H)-pyridinyl)acétate de propyle [French] [ACD/IUPAC Name]
1(4H)-Pyridineacetic acid, 3,5-diiodo-4-oxo-, propyl ester [ACD/Index Name]
209-603-5 [EINECS]
4183
587-61-1 [RN]
5NPJ6BPX36
propiliodona [Spanish] [INN]
Propyl (3,5-diiodo-4-oxo-1(4H)-pyridinyl)acetate [ACD/IUPAC Name]
propyl (3,5-diiodo-4-oxopyridin-1(4H)-yl)acetate
Propyl-(3,5-diiod-4-oxo-1(4H)-pyridinyl)acetat [German] [ACD/IUPAC Name]
More...

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

BRN 0206829 [DBID]
D01755 [DBID]
NSC 97103 [DBID]
NSC97103 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 392.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 191.2±27.9 °C
Index of Refraction: 1.664
Molar Refractivity: 77.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.76
ACD/KOC (pH 5.5): 602.91
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.76
ACD/KOC (pH 7.4): 602.91
Polar Surface Area: 47 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 208.7±5.0 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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-007  (Modified Grain method)
    MP  (exp database):  186 deg C
    Subcooled liquid VP: 4.86E-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):  23.03
       log Kow used: 2.14 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  140 mg/L (15 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1010.5 mg/L
    Wat Sol (Exper. database match) =  140.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.579E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -9.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5105
   Biowin2 (Non-Linear Model)     :   0.1262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0743  (months      )
   Biowin4 (Primary Survey Model) :   3.1215  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0800
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6075
 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):  0.000648 Pa (4.86E-006 mm Hg)
  Log Koa (Koawin est  ): 11.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00463 
       Octanol/air (Koa) model:  0.0632 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.143 
       Mackay model           :  0.27 
       Octanol/air (Koa) model:  0.835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.3364 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.578 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.049000 E-17 cm3/molecule-sec
      Half-Life =    23.388 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.57
      Log Koc:  1.704 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.872E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.466  days   
  Kb Half-Life at pH 7:     164.658  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.950 (BCF = 8.91)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.449E+007  hours   (3.937E+006 days)
    Half-Life from Model Lake : 1.031E+009  hours   (4.295E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.00013         3.14         1000       
   Water     20.3            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 2.03e+003 hr




                    

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