ChemSpider 2D Image | 2-Hydroxy-5-iodobenzamide | C7H6INO2

2-Hydroxy-5-iodobenzamide

  • Molecular FormulaC7H6INO2
  • Average mass263.033 Da
  • Monoisotopic mass262.944305 Da
  • ChemSpider ID8738865

More details:






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

18179-40-3 [RN]
2-Hydroxy-5-iodbenzamid [German] [ACD/IUPAC Name]
2-Hydroxy-5-iodobenzamide [ACD/IUPAC Name]
2-Hydroxy-5-iodobenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-hydroxy-5-iodo- [ACD/Index Name]
2-Hydroxy-4-thioureido-benzoic acid
5-Iodosalicylamide
MFCD06797945 [MDL number]

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

PubChem Substance ID 24859066 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 345.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 163.0±26.5 °C
Index of Refraction: 1.705
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 61.26
ACD/KOC (pH 5.5): 660.60
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 38.60
ACD/KOC (pH 7.4): 416.25
Polar Surface Area: 63 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 70.2±3.0 dyne/cm
Molar Volume: 128.6±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-007  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  1001
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.540E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -8.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1897
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2389
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0626
 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):  0.000705 Pa (5.29E-006 mm Hg)
  Log Koa (Koawin est  ): 10.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00425 
       Octanol/air (Koa) model:  0.0142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.133 
       Mackay model           :  0.254 
       Octanol/air (Koa) model:  0.531 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1755 E-12 cm3/molecule-sec
      Half-Life =     0.878 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.1
      Log Koc:  2.140 

 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 = 0.996 (BCF = 9.9)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.413E+007  hours   (5.888E+005 days)
    Half-Life from Model Lake : 1.542E+008  hours   (6.423E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.000716        21.1         1000       
   Water     19.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.0989          8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

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