ChemSpider 2D Image | 1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-3-(2-iodophenoxy)-2-propanol | C19H24INO4

1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-3-(2-iodophenoxy)-2-propanol

  • Molecular FormulaC19H24INO4
  • Average mass457.303 Da
  • Monoisotopic mass457.074982 Da
  • ChemSpider ID169948

More details:






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

1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-3-(2-iodophenoxy)-2-propanol [ACD/IUPAC Name]
1-{[2-(3,4-Diméthoxyphényl)éthyl]amino}-3-(2-iodophénoxy)-2-propanol [French] [ACD/IUPAC Name]
1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-3-(2-iodphenoxy)-2-propanol [German] [ACD/IUPAC Name]
2-Propanol, 1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(2-iodophenoxy)-
2-Propanol, 1-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-3-(2-iodophenoxy)- [ACD/Index Name]
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2-iodophenoxy)propan-2-ol
3-(2-iodophenoxy)-1-((3,4-dimethoxyphenylethyl)amino)propan-2-ol
78493-62-6 [RN]
Ipdmpeap

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

Density: 1.4±0.1 g/cm3
Boiling Point: 560.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 293.0±30.1 °C
Index of Refraction: 1.592
Molar Refractivity: 107.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.72
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 5.64
ACD/KOC (pH 7.4): 44.56
Polar Surface Area: 60 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 316.9±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-012  (Modified Grain method)
    Subcooled liquid VP: 3.42E-010 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):  20.69
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9952 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-016  atm-m3/mole
   Group Method:   4.25E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.157E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -13.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5342
   Biowin2 (Non-Linear Model)     :   0.0191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0788  (months      )
   Biowin4 (Primary Survey Model) :   3.3964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1520
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6434
 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):  4.56E-008 Pa (3.42E-010 mm Hg)
  Log Koa (Koawin est  ): 17.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65.8 
       Octanol/air (Koa) model:  2.97E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.9208 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.051E+004
      Log Koc:  4.022 

 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 = 1.192 (BCF = 15.56)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.946E+010  hours   (1.227E+009 days)
    Half-Life from Model Lake : 3.214E+011  hours   (1.339E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.000727        1.63         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.506           1.3e+004     0          
     Persistence Time: 2.75e+003 hr




                    

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