ChemSpider 2D Image | N-[5-(Dimethylsulfamoyl)-2-methoxyphenyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide | C16H18N4O7S

N-[5-(Dimethylsulfamoyl)-2-methoxyphenyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide

  • Molecular FormulaC16H18N4O7S
  • Average mass410.402 Da
  • Monoisotopic mass410.089630 Da
  • ChemSpider ID4204124

More details:

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

Acetamide, N-[5-[(dimethylamino)sulfonyl]-2-methoxyphenyl]-2-[(2-nitro-3-pyridinyl)oxy]- [ACD/Index Name]
N-[5-(Dimethylsulfamoyl)-2-methoxyphenyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamid [German] [ACD/IUPAC Name]
N-[5-(Dimethylsulfamoyl)-2-methoxyphenyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide [ACD/IUPAC Name]
N-[5-(Diméthylsulfamoyl)-2-méthoxyphényl]-2-[(2-nitro-3-pyridinyl)oxy]acétamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.605
Molar Refractivity: 98.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.29
ACD/KOC (pH 5.5): 81.54
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.29
ACD/KOC (pH 7.4): 81.53
Polar Surface Area: 152 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 285.5±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-013  (Modified Grain method)
    Subcooled liquid VP: 5.94E-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):  256.1
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3739.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.289E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -18.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5665
   Biowin2 (Non-Linear Model)     :   0.5553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7380  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1128
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2659
 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):  7.92E-009 Pa (5.94E-011 mm Hg)
  Log Koa (Koawin est  ): 18.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  379 
       Octanol/air (Koa) model:  1.48E+006 
   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 =  10.5473 E-12 cm3/molecule-sec
      Half-Life =     1.014 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.169 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    :  927.5
      Log Koc:  2.967 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.441E+016  hours   (2.267E+015 days)
    Half-Life from Model Lake : 5.935E+017  hours   (2.473E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.94e-009       24.3         1000       
   Water     50              4.32e+003    1000       
   Soil      49.8            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.61e+003 hr

Click to predict properties on the Chemicalize site


Advertisement