ChemSpider 2D Image | N~2~-(2,4-Dimethoxyphenyl)-N,N-diethyl-N~2~-[(2-nitrophenyl)sulfonyl]glycinamide | C20H25N3O7S

N2-(2,4-Dimethoxyphenyl)-N,N-diethyl-N2-[(2-nitrophenyl)sulfonyl]glycinamide

  • Molecular FormulaC20H25N3O7S
  • Average mass451.493 Da
  • Monoisotopic mass451.141327 Da
  • ChemSpider ID1691782

More details:

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

Acetamide, 2-[(2,4-dimethoxyphenyl)[(2-nitrophenyl)sulfonyl]amino]-N,N-diethyl- [ACD/Index Name]
N2-(2,4-Dimethoxyphenyl)-N,N-diethyl-N2-[(2-nitrophenyl)sulfonyl]glycinamid [German] [ACD/IUPAC Name]
N2-(2,4-Dimethoxyphenyl)-N,N-diethyl-N2-[(2-nitrophenyl)sulfonyl]glycinamide [ACD/IUPAC Name]
N2-(2,4-Diméthoxyphényl)-N,N-diéthyl-N2-[(2-nitrophényl)sulfonyl]glycinamide [French] [ACD/IUPAC Name]
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N,N-diethylacetamide
2-[[2,4-bis(methyloxy)phenyl]({2-nitrophenyl}sulfonyl)amino]-N,N-diethylacetamide
357389-35-6 [RN]
AC1M4MX2
AGN-PC-0KE2YB
AKOS000600667
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12404501 [DBID]
BAS 00884787 [DBID]
ZINC02932248 [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: 639.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.4±3.0 kJ/mol
    Flash Point: 340.5±34.3 °C
    Index of Refraction: 1.582
    Molar Refractivity: 114.7±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 0.48
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.54
    ACD/KOC (pH 5.5): 430.13
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.54
    ACD/KOC (pH 7.4): 430.13
    Polar Surface Area: 130 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 343.8±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-013  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  2.304
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.076E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -13.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7015
   Biowin2 (Non-Linear Model)     :   0.7819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8614  (months      )
   Biowin4 (Primary Survey Model) :   3.4476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0941
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4982
 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):  1.55E-008 Pa (1.16E-010 mm Hg)
  Log Koa (Koawin est  ): 15.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  194 
       Octanol/air (Koa) model:  2.33E+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 = 155.2816 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 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    :  4600
      Log Koc:  3.663 

 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 = 1.474 (BCF = 29.8)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.318E+011  hours   (3.049E+010 days)
    Half-Life from Model Lake : 7.983E+012  hours   (3.326E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.000119        1.65         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.195           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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