ChemSpider 2D Image | N-[2-(3,4-Dichlorophenyl)ethyl]-2-hydroxy-N-methyl-3-{4-[(methylsulfonyl)amino]phenoxy}-1-propanaminium | C19H25Cl2N2O4S

N-[2-(3,4-Dichlorophenyl)ethyl]-2-hydroxy-N-methyl-3-{4-[(methylsulfonyl)amino]phenoxy}-1-propanaminium

  • Molecular FormulaC19H25Cl2N2O4S
  • Average mass448.383 Da
  • Monoisotopic mass447.090668 Da
  • ChemSpider ID2043
  • Charge - Charge


More details:






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

Benzeneethanaminium, 3,4-dichloro-N-[2-hydroxy-3-[4-[(methylsulfonyl)amino]phenoxy]propyl]-N-methyl- [ACD/Index Name]
N-[2-(3,4-Dichlorophenyl)ethyl]-2-hydroxy-N-methyl-3-{4-[(methylsulfonyl)amino]phenoxy}-1-propanaminium [ACD/IUPAC Name]
N-[2-(3,4-Dichlorophényl)éthyl]-2-hydroxy-N-méthyl-3-{4-[(méthylsulfonyl)amino]phénoxy}-1-propanaminium [French] [ACD/IUPAC Name]
N-[2-(3,4-Dichlorphenyl)ethyl]-2-hydroxy-N-methyl-3-{4-[(methylsulfonyl)amino]phenoxy}-1-propanaminium [German] [ACD/IUPAC Name]

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

Density:
Boiling Point: 602.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 318.4±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.14
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 46.05
ACD/KOC (pH 7.4): 349.09
Polar Surface Area: 88 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-020  (Modified Grain method)
    Subcooled liquid VP: 9.58E-017 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):  37.15
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.18E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -21.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5145
   Biowin2 (Non-Linear Model)     :   0.0309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8221  (months      )
   Biowin4 (Primary Survey Model) :   3.0082  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1621
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1322
 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):  1.28E-014 Pa (9.58E-017 mm Hg)
  Log Koa (Koawin est  ): 23.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E+008 
       Octanol/air (Koa) model:  5.7E+010 
   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 =  80.1575 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.601 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    :  2441
      Log Koc:  3.388 

 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: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.18E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.516E+020  hours   (6.315E+018 days)
    Half-Life from Model Lake : 1.653E+021  hours   (6.889E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       1.36e-006       3.2          1000       
   Water     25.6            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.79e+003 hr




                    

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