ChemSpider 2D Image | 3-Iodobenzoic acid | C7H5IO2

3-Iodobenzoic acid

  • Molecular FormulaC7H5IO2
  • Average mass248.018 Da
  • Monoisotopic mass247.933411 Da
  • ChemSpider ID11563

More details:






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

3-Iodbenzoesäure [German] [ACD/IUPAC Name]
3-Iodobenzoic acid [ACD/IUPAC Name]
Acide 3-iodobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-iodo- [ACD/Index Name]
Benzoic acid, m-iodo-
m-Iodobenzoic Acid
QVR CI [WLN]
[618-51-9]
[88-67-5]
210-555-2 [EINECS]
More...

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

138584_ALDRICH [DBID]
57731_FLUKA [DBID]
CCRIS 4693 [DBID]
MFCD00002419 [DBID]
MFCD00002496 [DBID]
nchembio.87-comp36 [DBID]
NCIOpen2_003856 [DBID]
NSC 74693 [DBID]
NSC176131 [DBID]
NSC74693 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 337.2±25.0 °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: 157.7±23.2 °C
Index of Refraction: 1.666
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.74
ACD/KOC (pH 5.5): 17.66
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 124.0±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) =  3.04
    Log Kow (Exper. database match) =  3.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-005  (Modified Grain method)
    MP  (exp database):  188.3 deg C
    Subcooled liquid VP: 0.00086 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):  51.51
       log Kow used: 3.13 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  133 mg/L (15 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.177 mg/L
    Wat Sol (Exper. database match) =  133.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-008  atm-m3/mole
   Group Method:   1.44E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (exp database)
  Log Kaw used:  -5.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0477
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0001
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7199
 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):  0.115 Pa (0.00086 mm Hg)
  Log Koa (Koawin est  ): 9.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-005 
       Octanol/air (Koa) model:  0.000323 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000944 
       Mackay model           :  0.00209 
       Octanol/air (Koa) model:  0.0252 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8707 E-12 cm3/molecule-sec
      Half-Life =    12.284 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.47
      Log Koc:  1.371 

 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: 3.13 (expkow database)

 Volatilization from Water:
    Henry LC:  1.44E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.403E+004  hours   (2668 days)
    Half-Life from Model Lake : 6.987E+005  hours   (2.911E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.104           295          1000       
   Water     12.7            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.387           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form