ChemSpider 2D Image | 4-Methoxy-3-nitro-N-[4-(1-pyrrolidinylsulfonyl)phenyl]benzamide | C18H19N3O6S

4-Methoxy-3-nitro-N-[4-(1-pyrrolidinylsulfonyl)phenyl]benzamide

  • Molecular FormulaC18H19N3O6S
  • Average mass405.425 Da
  • Monoisotopic mass405.099457 Da
  • ChemSpider ID1624989

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

4-Methoxy-3-nitro-N-[4-(1-pyrrolidinylsulfonyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Methoxy-3-nitro-N-[4-(1-pyrrolidinylsulfonyl)phenyl]benzamide [ACD/IUPAC Name]
4-Méthoxy-3-nitro-N-[4-(1-pyrrolidinylsulfonyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methoxy-3-nitro-N-[4-(1-pyrrolidinylsulfonyl)phenyl]- [ACD/Index Name]
(4-methoxy-3-nitrophenyl)-N-[4-(pyrrolidinylsulfonyl)phenyl]carboxamide
4-methoxy-3-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
4-methoxy-3-nitro-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]benzamide
4-Methoxy-3-nitro-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-benzamide
4-METHOXY-3-NITRO-N-[4-(PYRROLIDINE-1-SULFONYL)PHENYL]BENZAMIDE
519170-38-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02813075 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.639
    Molar Refractivity: 101.4±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.59
    ACD/KOC (pH 5.5): 510.38
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 42.59
    ACD/KOC (pH 7.4): 510.32
    Polar Surface Area: 130 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 65.5±3.0 dyne/cm
    Molar Volume: 281.8±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-013  (Modified Grain method)
    Subcooled liquid VP: 4.71E-011 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):  2.043
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.055E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -14.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5916
   Biowin2 (Non-Linear Model)     :   0.4213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0213  (months      )
   Biowin4 (Primary Survey Model) :   3.4370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2229
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9955
 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):  6.28E-009 Pa (4.71E-011 mm Hg)
  Log Koa (Koawin est  ): 17.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  478 
       Octanol/air (Koa) model:  1.19E+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 =  21.4184 E-12 cm3/molecule-sec
      Half-Life =     0.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.993 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    :  2031
      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 = 1.781 (BCF = 60.46)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.408E+013  hours   (5.869E+011 days)
    Half-Life from Model Lake : 1.537E+014  hours   (6.402E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       1.42e-005       12           1000       
   Water     9.86            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.421           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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