ChemSpider 2D Image | 4-[4-(2-Aminoethyl)-2-iodophenoxy]phenol | C14H14INO2

4-[4-(2-Aminoethyl)-2-iodophenoxy]phenol

  • Molecular FormulaC14H14INO2
  • Average mass355.171 Da
  • Monoisotopic mass355.006927 Da
  • ChemSpider ID8126125

More details:



Featured data source



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

4-[4-(2-Aminoethyl)-2-iodophenoxy]phenol [ACD/IUPAC Name]
4-[4-(2-Aminoéthyl)-2-iodophénoxy]phénol [French] [ACD/IUPAC Name]
4-[4-(2-Aminoethyl)-2-iodphenoxy]phenol [German] [ACD/IUPAC Name]
Phenol, 4-[4-(2-aminoethyl)-2-iodophenoxy]- [ACD/Index Name]
3-iodothyronamine
4-(4-(2-amoethinyl)-2-iodophenoxy)phenol

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

Density: 1.6±0.1 g/cm3
Boiling Point: 432.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 215.6±28.7 °C
Index of Refraction: 1.665
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.09
Polar Surface Area: 55 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 217.0±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-008  (Modified Grain method)
    Subcooled liquid VP: 5.04E-007 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):  380.6
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-013  atm-m3/mole
   Group Method:   3.70E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.916E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -10.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2761
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3845
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5083
 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):  6.72E-005 Pa (5.04E-007 mm Hg)
  Log Koa (Koawin est  ): 13.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0446 
       Octanol/air (Koa) model:  24.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.617 
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.2049 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.699 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.982E+004
      Log Koc:  4.475 

 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 = 1.796 (BCF = 62.51)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.982E+009  hours   (1.243E+008 days)
    Half-Life from Model Lake : 3.253E+010  hours   (1.356E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       8.56e-006       4.13         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.476           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form