ChemSpider 2D Image | N~2~-[(2,5-Dichlorophenyl)sulfonyl]-N-(3,4-dimethoxyphenyl)-N~2~-methylglycinamide | C17H18Cl2N2O5S

N2-[(2,5-Dichlorophenyl)sulfonyl]-N-(3,4-dimethoxyphenyl)-N2-methylglycinamide

  • Molecular FormulaC17H18Cl2N2O5S
  • Average mass433.306 Da
  • Monoisotopic mass432.031342 Da
  • ChemSpider ID1636659

More details:






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

Acetamide, 2-[[(2,5-dichlorophenyl)sulfonyl]methylamino]-N-(3,4-dimethoxyphenyl)- [ACD/Index Name]
N2-[(2,5-Dichlorophenyl)sulfonyl]-N-(3,4-dimethoxyphenyl)-N2-methylglycinamide [ACD/IUPAC Name]
N2-[(2,5-Dichlorophényl)sulfonyl]-N-(3,4-diméthoxyphényl)-N2-méthylglycinamide [French] [ACD/IUPAC Name]
N2-[(2,5-Dichlorphenyl)sulfonyl]-N-(3,4-dimethoxyphenyl)-N2-methylglycinamid [German] [ACD/IUPAC Name]
2-[(2,5-Dichloro-benzenesulfonyl)-methyl-amino]-N-(3,4-dimethoxy-phenyl)-acetamide
N2-[(2,5-dichlorophenyl)sulfonyl]-N1-(3,4-dimethoxyphenyl)-N2-methylglycinamide

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

ZINC02835637 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.601
Molar Refractivity: 104.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 281.64
ACD/KOC (pH 5.5): 1972.85
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 281.64
ACD/KOC (pH 7.4): 1972.87
Polar Surface Area: 93 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 304.4±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-013  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  22.8
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.208E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -12.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6504
   Biowin2 (Non-Linear Model)     :   0.5032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6580  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0524
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9656
 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):  3.28E-008 Pa (2.46E-010 mm Hg)
  Log Koa (Koawin est  ): 14.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  91.5 
       Octanol/air (Koa) model:  163 
   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 = 127.9756 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 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    :  2210
      Log Koc:  3.344 

 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 = 1.031 (BCF = 10.75)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.864E+011  hours   (7.765E+009 days)
    Half-Life from Model Lake : 2.033E+012  hours   (8.471E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.000143        2.01         1000       
   Water     17.1            4.32e+003    1000       
   Soil      82.8            8.64e+003    1000       
   Sediment  0.0987          3.89e+004    0          
     Persistence Time: 3.77e+003 hr




                    

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