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ChemSpider 2D Image | 2-Hydroxy-3,5-diiodobenzonitrile | C7H3I2NO

2-Hydroxy-3,5-diiodobenzonitrile

  • Molecular FormulaC7H3I2NO
  • Average mass370.914 Da
  • Monoisotopic mass370.830383 Da
  • ChemSpider ID9814044

More details:






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

2-Hydroxy-3,5-diiodbenzonitril [German] [ACD/IUPAC Name]
2-Hydroxy-3,5-diiodobenzonitrile [ACD/IUPAC Name]
2-Hydroxy-3,5-diiodobenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-hydroxy-3,5-diiodo- [ACD/Index Name]
2314-30-9 [RN]
3,5-Diiodo-2-hydroxybenzonitrile
MFCD22055672

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

Density: 2.7±0.1 g/cm3
Boiling Point: 324.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 149.9±27.9 °C
Index of Refraction: 1.805
Molar Refractivity: 58.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 120.96
ACD/KOC (pH 5.5): 760.55
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 2.43
ACD/KOC (pH 7.4): 15.28
Polar Surface Area: 44 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 86.0±5.0 dyne/cm
Molar Volume: 136.7±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-006  (Modified Grain method)
    Subcooled liquid VP: 1.36E-005 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):  4.086
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-010  atm-m3/mole
   Group Method:   5.48E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.266E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -7.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5235
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2636  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0329  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0071
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7259
 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):  0.00181 Pa (1.36E-005 mm Hg)
  Log Koa (Koawin est  ): 11.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0564 
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2164 E-12 cm3/molecule-sec
      Half-Life =    49.431 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434.5
      Log Koc:  2.638 

 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 = 1.937 (BCF = 86.56)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.058E+006  hours   (8.574E+004 days)
    Half-Life from Model Lake : 2.245E+007  hours   (9.353E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.00423         1.19e+003    1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.26            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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