ChemSpider 2D Image | 2-({[2-(4-Hydroxy-2-iodophenyl)ethyl]amino}methyl)-3,4-dihydro-1(2H)-naphthalenone | C19H20INO2

2-({[2-(4-Hydroxy-2-iodophenyl)ethyl]amino}methyl)-3,4-dihydro-1(2H)-naphthalenone

  • Molecular FormulaC19H20INO2
  • Average mass421.272 Da
  • Monoisotopic mass421.053864 Da
  • ChemSpider ID108999

More details:






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

1(2H)-Naphthalenone, 3,4-dihydro-2-[[[2-(4-hydroxy-2-iodophenyl)ethyl]amino]methyl]- [ACD/Index Name]
2-({[2-(4-Hydroxy-2-iodophényl)éthyl]amino}méthyl)-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
2-({[2-(4-Hydroxy-2-iodophenyl)ethyl]amino}methyl)-3,4-dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
2-({[2-(4-Hydroxy-2-iodphenyl)ethyl]amino}methyl)-3,4-dihydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
95034-25-6 [RN]
I(125)-HEAT
IHEAT
I-HEAT

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

Density: 1.5±0.1 g/cm3
Boiling Point: 555.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 289.8±28.7 °C
Index of Refraction: 1.642
Molar Refractivity: 100.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 2.08
ACD/KOC (pH 5.5): 8.56
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 49.39
ACD/KOC (pH 7.4): 203.73
Polar Surface Area: 49 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 276.9±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-011  (Modified Grain method)
    Subcooled liquid VP: 5.5E-009 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):  8.889
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.629 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 :   4.91E-015  atm-m3/mole
   Group Method:   2.28E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.791E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -12.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1742
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1319  (months      )
   Biowin4 (Primary Survey Model) :   3.0366  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6328
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2380
 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):  7.33E-007 Pa (5.5E-009 mm Hg)
  Log Koa (Koawin est  ): 17.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09 
       Octanol/air (Koa) model:  5.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.8670 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.135E+005
      Log Koc:  5.055 

 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 = 2.060 (BCF = 114.8)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.271E+012  hours   (2.196E+011 days)
    Half-Life from Model Lake :  5.75E+013  hours   (2.396E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       2.17e-007       1.74         1000       
   Water     7.23            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  10.8            1.3e+004     0          
     Persistence Time: 3.2e+003 hr




                    

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