ChemSpider 2D Image | 3-(Benzylsulfonyl)-N-(4-methoxy-2-nitrophenyl)propanamide | C17H18N2O6S

3-(Benzylsulfonyl)-N-(4-methoxy-2-nitrophenyl)propanamide

  • Molecular FormulaC17H18N2O6S
  • Average mass378.400 Da
  • Monoisotopic mass378.088562 Da
  • ChemSpider ID2244984

More details:

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

3-(Benzylsulfonyl)-N-(4-methoxy-2-nitrophenyl)propanamid [German] [ACD/IUPAC Name]
3-(Benzylsulfonyl)-N-(4-methoxy-2-nitrophenyl)propanamide [ACD/IUPAC Name]
3-(Benzylsulfonyl)-N-(4-méthoxy-2-nitrophényl)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-(4-methoxy-2-nitrophenyl)-3-[(phenylmethyl)sulfonyl]- [ACD/Index Name]
3-benzylsulfonyl-N-(4-methoxy-2-nitrophenyl)propanamide
827620-36-0 [RN]
MFCD06154479
N-(4-methoxy-2-nitrophenyl)-3-[benzylsulfonyl]propanamide
N-(4-METHOXY-2-NITROPHENYL)-3-PHENYLMETHANESULFONYLPROPANAMIDE
N-(4-Methoxy-2-nitro-phenyl)-3-phenylmethanesulfonyl-propionamide

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

ZINC04740544 [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: 690.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.2±3.0 kJ/mol
    Flash Point: 371.5±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 95.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.61
    ACD/KOC (pH 5.5): 393.46
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.61
    ACD/KOC (pH 7.4): 393.45
    Polar Surface Area: 127 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 273.1±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-012  (Modified Grain method)
    Subcooled liquid VP: 3.33E-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):  105.1
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.016E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -13.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7325
   Biowin2 (Non-Linear Model)     :   0.8659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1030  (months      )
   Biowin4 (Primary Survey Model) :   3.4809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1700
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3480
 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):  4.44E-008 Pa (3.33E-010 mm Hg)
  Log Koa (Koawin est  ): 15.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67.6 
       Octanol/air (Koa) model:  540 
   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 =  43.5761 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.945 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    :  2032
      Log Koc:  3.308 

 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 = 0.389 (BCF = 2.447)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.982E+012  hours   (1.659E+011 days)
    Half-Life from Model Lake : 4.344E+013  hours   (1.81E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.21e-005       5.89         1000       
   Water     36.5            1.44e+003    1000       
   Soil      63.4            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr

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