ChemSpider 2D Image | 4-Iodophenylacetic acid | C8H7IO2

4-Iodophenylacetic acid

  • Molecular FormulaC8H7IO2
  • Average mass262.044 Da
  • Monoisotopic mass261.949066 Da
  • ChemSpider ID120914

More details:






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

(4-Iodophenyl)acetic acid [ACD/IUPAC Name]
(4-Iodphenyl)essigsäure [German] [ACD/IUPAC Name]
1798-06-7 [RN]
4-Iodophenylacetic acid
Acide (4-iodophényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-iodo- [ACD/Index Name]
(4-Iodo-phenyl)-acetic acid
[1798-06-7]
'1798-06-7
1878-94-0 [RN]
More...

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

MFCD00082985 [DBID]
CCRIS 4693 [DBID]
NSC4614 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 323.7±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 149.5±20.9 °C
Index of Refraction: 1.643
Molar Refractivity: 50.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 2.79
ACD/KOC (pH 5.5): 30.50
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 138.9±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) =  2.60
    Log Kow (Exper. database match) =  2.64
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000421 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):  280
       log Kow used: 2.64 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  302.78 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.716E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (exp database)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0085
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8649  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2931
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5193
 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):  0.0561 Pa (0.000421 mm Hg)
  Log Koa (Koawin est  ): 9.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-005 
       Octanol/air (Koa) model:  0.000257 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00193 
       Mackay model           :  0.00426 
       Octanol/air (Koa) model:  0.0201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5464 E-12 cm3/molecule-sec
      Half-Life =     4.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00309 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.41
      Log Koc:  1.627 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.64 (expkow database)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.292E+004  hours   (3872 days)
    Half-Life from Model Lake : 1.014E+006  hours   (4.224E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.173           101          1000       
   Water     18.3            360          1000       
   Soil      81.4            720          1000       
   Sediment  0.161           3.24e+003    0          
     Persistence Time: 742 hr




                    

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