ChemSpider 2D Image | 3-IODO-4-HYDROXYBENZALDEHYDE | C7H5IO2

3-IODO-4-HYDROXYBENZALDEHYDE

  • Molecular FormulaC7H5IO2
  • Average mass248.018 Da
  • Monoisotopic mass247.933411 Da
  • ChemSpider ID839028

More details:

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

3-IODO-4-HYDROXYBENZALDEHYDE
4-Hydroxy-3-iodbenzaldehyd [German] [ACD/IUPAC Name]
4-Hydroxy-3-iodobenzaldehyde [ACD/IUPAC Name]
4-Hydroxy-3-iodobenzaldéhyde [French] [ACD/IUPAC Name]
60032-63-5 [RN]
Benzaldehyde, 4-hydroxy-3-iodo- [ACD/Index Name]
[60032-63-5] [RN]
3-Iodo-4-hydroxybenzaldehyde|4-Hydro-3-iodobenzaldehyde|4-Formyl-2-iodophenol
4-Formyl-2-iodophenol
4-Hydro-3-iodobenzaldehyde
More...

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

CCRIS 4693 [DBID]
ZINC00586305 [DBID]

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

    Density: 2.0±0.1 g/cm3
    Boiling Point: 257.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±3.0 kJ/mol
    Flash Point: 109.7±23.2 °C
    Index of Refraction: 1.715
    Molar Refractivity: 47.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 30.43
    ACD/KOC (pH 5.5): 385.63
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 2.74
    ACD/KOC (pH 7.4): 34.73
    Polar Surface Area: 37 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 63.3±3.0 dyne/cm
    Molar Volume: 121.6±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000111  (Modified Grain method)
    Subcooled liquid VP: 0.000426 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):  827.3
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  935.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-010  atm-m3/mole
   Group Method:   1.09E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.379E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -7.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2713
   Biowin2 (Non-Linear Model)     :   0.0811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0905
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7531
 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):  0.0568 Pa (0.000426 mm Hg)
  Log Koa (Koawin est  ): 10.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E-005 
       Octanol/air (Koa) model:  0.00466 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0019 
       Mackay model           :  0.00421 
       Octanol/air (Koa) model:  0.271 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6433 E-12 cm3/molecule-sec
      Half-Life =     0.518 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.49
      Log Koc:  1.942 

 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 = 1.146 (BCF = 13.99)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.459E+005  hours   (3.525E+004 days)
    Half-Life from Model Lake : 9.228E+006  hours   (3.845E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.0091          12.4         1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement