ChemSpider 2D Image | N~2~-(2,4-Dimethylphenyl)-N~2~-(phenylsulfonyl)-N-(2-pyridinylmethyl)glycinamide | C22H23N3O3S

N2-(2,4-Dimethylphenyl)-N2-(phenylsulfonyl)-N-(2-pyridinylmethyl)glycinamide

  • Molecular FormulaC22H23N3O3S
  • Average mass409.501 Da
  • Monoisotopic mass409.146027 Da
  • ChemSpider ID971298

More details:






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

Acetamide, 2-[(2,4-dimethylphenyl)(phenylsulfonyl)amino]-N-(2-pyridinylmethyl)- [ACD/Index Name]
N2-(2,4-Dimethylphenyl)-N2-(phenylsulfonyl)-N-(2-pyridinylmethyl)glycinamid [German] [ACD/IUPAC Name]
N2-(2,4-Dimethylphenyl)-N2-(phenylsulfonyl)-N-(2-pyridinylmethyl)glycinamide [ACD/IUPAC Name]
N2-(2,4-Diméthylphényl)-N2-(phénylsulfonyl)-N-(2-pyridinylméthyl)glycinamide [French] [ACD/IUPAC Name]
2-[2,4-dimethyl(phenylsulfonyl)anilino]-N-(2-pyridinylmethyl)acetamide
2-[Benzenesulfonyl-(2,4-dimethyl-phenyl)-amino]-N-pyridin-2-ylmethyl-acetamide
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(pyridin-2-ylmethyl)acetamide
409355-65-3 [RN]
AGN-PC-0K14J8
AKOS000594711
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/15274372 [DBID]
BAS 02907523 [DBID]
ZINC00886740 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.622
Molar Refractivity: 113.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 77.64
ACD/KOC (pH 5.5): 775.66
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.71
ACD/KOC (pH 7.4): 806.33
Polar Surface Area: 88 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 322.5±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-013  (Modified Grain method)
    Subcooled liquid VP: 4.57E-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):  86.91
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.006E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -12.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8456
   Biowin2 (Non-Linear Model)     :   0.7686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8981  (months      )
   Biowin4 (Primary Survey Model) :   3.3114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2377
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7426
 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):  6.09E-009 Pa (4.57E-011 mm Hg)
  Log Koa (Koawin est  ): 16.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  492 
       Octanol/air (Koa) model:  2.67E+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 =  36.1110 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.554 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    :  1.838E+005
      Log Koc:  5.264 

 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 = 1.814 (BCF = 65.12)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.897E+011  hours   (1.207E+010 days)
    Half-Life from Model Lake :  3.16E+012  hours   (1.317E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.000706        7.11         1000       
   Water     9.77            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.46            1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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