ChemSpider 2D Image | MFCD01039075 | C16H17N3O5S

MFCD01039075

  • Molecular FormulaC16H17N3O5S
  • Average mass363.388 Da
  • Monoisotopic mass363.088898 Da
  • ChemSpider ID468902

More details:

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

10228-31-6 [RN]
Acetamide, N-methyl-N-[4-[[(4-methylphenyl)sulfonyl]amino]-3-nitrophenyl]- [ACD/Index Name]
MFCD01039075
N-METHYL-N-(4-(((4-METHYLPHENYL)SULFONYL)AMINO)-3-NITROPHENYL)ACETAMIDE
N-Methyl-N-(4-([(4-methylphenyl)sulfonyl]amino)-3-nitrophenyl)acetamide
N-Methyl-N-(4-{[(4-methylphenyl)sulfonyl]amino}-3-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
N-Methyl-N-(4-{[(4-methylphenyl)sulfonyl]amino}-3-nitrophenyl)acetamide [ACD/IUPAC Name]
N-Méthyl-N-(4-{[(4-méthylphényl)sulfonyl]amino}-3-nitrophényl)acétamide [French] [ACD/IUPAC Name]
N-[4-(N-Methyl)acetamido-2-nitrophenyl]-p-toluenesulfonamide
n-methyl-n-(4-((4-methylphenyl)sulfonamido)-3-nitrophenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04148312 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 551.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.2±32.9 °C
Index of Refraction: 1.635
Molar Refractivity: 92.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.15
ACD/KOC (pH 5.5): 411.05
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 6.57
ACD/KOC (pH 7.4): 83.95
Polar Surface Area: 121 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 258.3±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-011  (Modified Grain method)
    Subcooled liquid VP: 4.13E-009 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):  11.45
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -10.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5343
   Biowin2 (Non-Linear Model)     :   0.1991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0975  (months      )
   Biowin4 (Primary Survey Model) :   3.3520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3301
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1448
 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):  5.51E-007 Pa (4.13E-009 mm Hg)
  Log Koa (Koawin est  ): 13.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45 
       Octanol/air (Koa) model:  5.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6728 E-12 cm3/molecule-sec
      Half-Life =     2.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3586
      Log Koc:  3.555 

 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 = 1.340 (BCF = 21.86)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.142E+009  hours   (8.926E+007 days)
    Half-Life from Model Lake : 2.337E+010  hours   (9.737E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.000927        54.9         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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