ChemSpider 2D Image | 3-Amino-N,N-diethyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]benzenesulfonamide | C21H30N4O3S

3-Amino-N,N-diethyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]benzenesulfonamide

  • Molecular FormulaC21H30N4O3S
  • Average mass418.553 Da
  • Monoisotopic mass418.203857 Da
  • ChemSpider ID2835288

More details:






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

3-Amino-N,N-diethyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]benzenesulfonamide [ACD/IUPAC Name]
3-Amino-N,N-diéthyl-4-[4-(2-méthoxyphényl)-1-pipérazinyl]benzènesulfonamide [French] [ACD/IUPAC Name]
3-Amino-N,N-diethyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]benzolsulfonamid [German] [ACD/IUPAC Name]
3-Amino-N,N-diethyl-4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-benzenesulfonamide
Benzenesulfonamide, 3-amino-N,N-diethyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
3-amino-N,N-diethyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzene-1-sulfonamide
733030-86-9 [RN]
MFCD04635873 [MDL number]

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

ZINC03887128 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 614.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.5±34.3 °C
Index of Refraction: 1.600
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 9.49
ACD/KOC (pH 5.5): 78.72
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 133.37
ACD/KOC (pH 7.4): 1106.74
Polar Surface Area: 87 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 341.8±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-012  (Modified Grain method)
    Subcooled liquid VP: 8.63E-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):  5.415
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.150E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -13.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0359
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5715  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6366  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4287
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7482
 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):  1.15E-007 Pa (8.63E-010 mm Hg)
  Log Koa (Koawin est  ): 16.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.1 
       Octanol/air (Koa) model:  9.1E+003 
   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 = 239.3770 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   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    :  9.073E+004
      Log Koc:  4.958 

 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 = 1.678 (BCF = 47.61)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.475E+012  hours   (6.146E+010 days)
    Half-Life from Model Lake : 1.609E+013  hours   (6.705E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       2.7e-006        1.07         1000       
   Water     6.31            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.224           3.89e+004    0          
     Persistence Time: 6.74e+003 hr




                    

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