ChemSpider 2D Image | 3-Nitro-4-(2-oxo-1-pyrrolidinyl)-N,N-dipropylbenzenesulfonamide | C16H23N3O5S

3-Nitro-4-(2-oxo-1-pyrrolidinyl)-N,N-dipropylbenzenesulfonamide

  • Molecular FormulaC16H23N3O5S
  • Average mass369.436 Da
  • Monoisotopic mass369.135834 Da
  • ChemSpider ID2373121

More details:

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

3-Nitro-4-(2-oxo-1-pyrrolidinyl)-N,N-dipropylbenzenesulfonamide [ACD/IUPAC Name]
3-Nitro-4-(2-oxo-1-pyrrolidinyl)-N,N-dipropylbenzènesulfonamide [French] [ACD/IUPAC Name]
3-Nitro-4-(2-oxo-1-pyrrolidinyl)-N,N-dipropylbenzolsulfonamid [German] [ACD/IUPAC Name]
3-nitro-4-(2-oxopyrrolidin-1-yl)-N,N-dipropylbenzenesulfonamide
3-Nitro-4-(2-oxo-pyrrolidin-1-yl)-N,N-dipropyl-benzenesulfonamide
Benzenesulfonamide, 3-nitro-4-(2-oxo-1-pyrrolidinyl)-N,N-dipropyl- [ACD/Index Name]
293325-18-5 [RN]

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

BAS 00818854 [DBID]
MLS000553872 [DBID]
SMR000171720 [DBID]
ZINC04015977 [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: 585.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 308.1±32.9 °C
    Index of Refraction: 1.575
    Molar Refractivity: 93.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 59.03
    ACD/KOC (pH 5.5): 644.64
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 59.03
    ACD/KOC (pH 7.4): 644.64
    Polar Surface Area: 112 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 283.9±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-011  (Modified Grain method)
    Subcooled liquid VP: 4.55E-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):  8.769
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.718E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -9.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4768
   Biowin2 (Non-Linear Model)     :   0.1136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1590  (months      )
   Biowin4 (Primary Survey Model) :   3.4118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1656
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6474
 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):  6.07E-007 Pa (4.55E-009 mm Hg)
  Log Koa (Koawin est  ): 12.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95 
       Octanol/air (Koa) model:  0.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7654 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.172 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    :  2614
      Log Koc:  3.417 

 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 = 1.411 (BCF = 25.75)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.5E+008  hours   (6.252E+006 days)
    Half-Life from Model Lake : 1.637E+009  hours   (6.82E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.011           8.34         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.175           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

    Click to predict properties on the Chemicalize site


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