ChemSpider 2D Image | N~2~-[(3,4-Dimethoxyphenyl)sulfonyl]-N-[3-(dimethylamino)propyl]-N~2~-(4-methylphenyl)glycinamide | C22H31N3O5S

N2-[(3,4-Dimethoxyphenyl)sulfonyl]-N-[3-(dimethylamino)propyl]-N2-(4-methylphenyl)glycinamide

  • Molecular FormulaC22H31N3O5S
  • Average mass449.564 Da
  • Monoisotopic mass449.198456 Da
  • ChemSpider ID1691717

More details:

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

Acetamide, 2-[[(3,4-dimethoxyphenyl)sulfonyl](4-methylphenyl)amino]-N-[3-(dimethylamino)propyl]- [ACD/Index Name]
N2-[(3,4-Dimethoxyphenyl)sulfonyl]-N-[3-(dimethylamino)propyl]-N2-(4-methylphenyl)glycinamid [German] [ACD/IUPAC Name]
N2-[(3,4-Dimethoxyphenyl)sulfonyl]-N-[3-(dimethylamino)propyl]-N2-(4-methylphenyl)glycinamide [ACD/IUPAC Name]
N2-[(3,4-Diméthoxyphényl)sulfonyl]-N-[3-(diméthylamino)propyl]-N2-(4-méthylphényl)glycinamide [French] [ACD/IUPAC Name]
2-[(3,4-Dimethoxy-benzenesulfonyl)-p-tolyl-amino]-N-(3-dimethylamino-propyl)-acetamide
2-[{[3,4-bis(methyloxy)phenyl]sulfonyl}(4-methylphenyl)amino]-N-[3-(dimethylamino)propyl]acetamide
N-[3-(dimethylamino)propyl]-2-[N-(4-methylphenyl)(3,4-dimethoxybenzene)sulfonamido]acetamide
N2-[(3,4-dimethoxyphenyl)sulfonyl]-N1-[3-(dimethylamino)propyl]-N2-(4-methylphenyl)glycinamide

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

AG-690/12245211 [DBID]
BAS 01979376 [DBID]
MLS000108203 [DBID]
SMR000104164 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.564
Molar Refractivity: 121.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.98
Polar Surface Area: 97 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 373.6±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.53E-014  (Modified Grain method)
    Subcooled liquid VP: 3.63E-011 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):  27.62
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.827E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -14.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8569
   Biowin2 (Non-Linear Model)     :   0.8972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7056  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2023  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1052
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7047
 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):  4.84E-009 Pa (3.63E-011 mm Hg)
  Log Koa (Koawin est  ): 16.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  620 
       Octanol/air (Koa) model:  6.01E+003 
   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 = 118.3444 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.085 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    :  1.084E+004
      Log Koc:  4.035 

 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 = 0.864 (BCF = 7.313)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+013  hours   (4.834E+011 days)
    Half-Life from Model Lake : 1.266E+014  hours   (5.274E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       2.12e-005       2.17         1000       
   Water     22.5            4.32e+003    1000       
   Soil      77.4            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 3.09e+003 hr

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