ChemSpider 2D Image | 4-Amino-5-chloro-N-[2-(diethylamino)ethyl]-2-[2-(methylsulfonyl)ethoxy]benzamide | C16H26ClN3O4S

4-Amino-5-chloro-N-[2-(diethylamino)ethyl]-2-[2-(methylsulfonyl)ethoxy]benzamide

  • Molecular FormulaC16H26ClN3O4S
  • Average mass391.913 Da
  • Monoisotopic mass391.133240 Da
  • ChemSpider ID110584

More details:

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

4-Amino-5-chlor-N-[2-(diethylamino)ethyl]-2-[2-(methylsulfonyl)ethoxy]benzamid [German] [ACD/IUPAC Name]
4-Amino-5-chloro-N-[2-(diethylamino)ethyl]-2-[2-(methylsulfonyl)ethoxy]benzamide [ACD/IUPAC Name]
4-Amino-5-chloro-N-[2-(diéthylamino)éthyl]-2-[2-(méthylsulfonyl)éthoxy]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-[2-(methylsulfonyl)ethoxy]- [ACD/Index Name]
139339-72-3 [RN]
4-Amino-5-chloro-N-(2-(diethylamino)ethyl)-2-(2-(methylsulfonyl)ethoxy)benzamide
Benzamide, 4-amino-5-chloro-N-(2-(diethylamino)ethyl)-2-(2-(methylsulfonyl)ethoxy)-
Metoclopramide sulfone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 580.6±50.0 °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: 305.0±30.1 °C
Index of Refraction: 1.552
Molar Refractivity: 99.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.37
Polar Surface Area: 110 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 311.8±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-012  (Modified Grain method)
    Subcooled liquid VP: 5.78E-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):  104
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -18.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2816
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6244  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0031  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0541
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5824
 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):  7.71E-008 Pa (5.78E-010 mm Hg)
  Log Koa (Koawin est  ): 18.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.9 
       Octanol/air (Koa) model:  1.06E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 338.1679 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.773 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  524
      Log Koc:  2.719 

 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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.179E+017  hours   (4.913E+015 days)
    Half-Life from Model Lake : 1.286E+018  hours   (5.36E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.18e-010       0.759        1000       
   Water     52.6            4.32e+003    1000       
   Soil      47.3            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.54e+003 hr

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