ChemSpider 2D Image | N~2~-(4-Ethylphenyl)-N-(2-methoxy-5-nitrophenyl)-N~2~-[(4-methylphenyl)sulfonyl]glycinamide | C24H25N3O6S

N2-(4-Ethylphenyl)-N-(2-methoxy-5-nitrophenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamide

  • Molecular FormulaC24H25N3O6S
  • Average mass483.537 Da
  • Monoisotopic mass483.146393 Da
  • ChemSpider ID1043080

More details:

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

Acetamide, 2-[(4-ethylphenyl)[(4-methylphenyl)sulfonyl]amino]-N-(2-methoxy-5-nitrophenyl)- [ACD/Index Name]
N2-(4-Ethylphenyl)-N-(2-methoxy-5-nitrophenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamid [German] [ACD/IUPAC Name]
N2-(4-Ethylphenyl)-N-(2-methoxy-5-nitrophenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamide [ACD/IUPAC Name]
N2-(4-Éthylphényl)-N-(2-méthoxy-5-nitrophényl)-N2-[(4-méthylphényl)sulfonyl]glycinamide [French] [ACD/IUPAC Name]
2-[(4-Ethyl-phenyl)-(toluene-4-sulfonyl)-amino]-N-(2-methoxy-5-nitro-phenyl)-acetamide
2-[N-(4-ETHYLPHENYL)4-METHYLBENZENESULFONAMIDO]-N-(2-METHOXY-5-NITROPHENYL)ACETAMIDE
N2-(4-ethylphenyl)-N1-(2-methoxy-5-nitrophenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamide

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

ZINC01049635 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 128.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2003.89
ACD/KOC (pH 5.5): 8036.71
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2003.79
ACD/KOC (pH 7.4): 8036.30
Polar Surface Area: 130 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 359.5±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-016  (Modified Grain method)
    Subcooled liquid VP: 5.1E-013 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):  0.01687
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00054832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.757E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -12.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6637
   Biowin2 (Non-Linear Model)     :   0.4323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6990  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1872  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4657
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4443
 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):  6.8E-011 Pa (5.1E-013 mm Hg)
  Log Koa (Koawin est  ): 18.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.41E+004 
       Octanol/air (Koa) model:  2.45E+005 
   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 =  26.2030 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.898 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    :  2.104E+005
      Log Koc:  5.323 

 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 = 3.216 (BCF = 1644)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.277E+011  hours   (1.782E+010 days)
    Half-Life from Model Lake : 4.666E+012  hours   (1.944E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.012           9.8          1000       
   Water     2.98            4.32e+003    1000       
   Soil      79.3            8.64e+003    1000       
   Sediment  17.7            3.89e+004    0          
     Persistence Time: 8.73e+003 hr

Click to predict properties on the Chemicalize site


Advertisement