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ChemSpider 2D Image | 2-(2-Benzyl-4-iodophenoxy)-N,N-dimethylethanamine | C17H20INO

2-(2-Benzyl-4-iodophenoxy)-N,N-dimethylethanamine

  • Molecular FormulaC17H20INO
  • Average mass381.251 Da
  • Monoisotopic mass381.058960 Da
  • ChemSpider ID361190

More details:

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

2-(2-Benzyl-4-iodophenoxy)-N,N-dimethylethanamine [ACD/IUPAC Name]
2-(2-Benzyl-4-iodophénoxy)-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
2-(2-Benzyl-4-iodphenoxy)-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
Ethanamine, 2-[4-iodo-2-(phenylmethyl)phenoxy]-N,N-dimethyl- [ACD/Index Name]
[2-(2-BENZYL-4-IODOPHENOXY)ETHYL]DIMETHYLAMINE
6329-82-4 [RN]

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

NCI60_000461 [DBID]
NCIMech_000800 [DBID]
NSC11930 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 422.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 209.0±28.7 °C
Index of Refraction: 1.599
Molar Refractivity: 92.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 3.67
ACD/KOC (pH 5.5): 14.09
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 137.79
ACD/KOC (pH 7.4): 529.21
Polar Surface Area: 12 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 271.7±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-007  (Modified Grain method)
    Subcooled liquid VP: 7.89E-006 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):  2.361
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-009  atm-m3/mole
   Group Method:   1.20E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.795E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -6.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0832
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9459  (months      )
   Biowin4 (Primary Survey Model) :   2.8961  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5860
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8350
 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):  0.00105 Pa (7.89E-006 mm Hg)
  Log Koa (Koawin est  ): 11.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00285 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0934 
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.3722 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.466E+004
      Log Koc:  4.738 

 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 = 3.120 (BCF = 1318)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.527E+004  hours   (3970 days)
    Half-Life from Model Lake : 1.039E+006  hours   (4.331E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.0244          2.13         1000       
   Water     7.86            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  22              1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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