ChemSpider 2D Image | N-[2-Hydroxy-2-(4-nitrophenyl)ethyl]-3-(1-pyrrolidinylsulfonyl)benzamide | C19H21N3O6S

N-[2-Hydroxy-2-(4-nitrophenyl)ethyl]-3-(1-pyrrolidinylsulfonyl)benzamide

  • Molecular FormulaC19H21N3O6S
  • Average mass419.452 Da
  • Monoisotopic mass419.115112 Da
  • ChemSpider ID2252882

More details:

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

Benzamide, N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(1-pyrrolidinylsulfonyl)- [ACD/Index Name]
N-[2-Hydroxy-2-(4-nitrophenyl)ethyl]-3-(1-pyrrolidinylsulfonyl)benzamid [German] [ACD/IUPAC Name]
N-[2-Hydroxy-2-(4-nitrophenyl)ethyl]-3-(1-pyrrolidinylsulfonyl)benzamide [ACD/IUPAC Name]
N-[2-Hydroxy-2-(4-nitrophényl)éthyl]-3-(1-pyrrolidinylsulfonyl)benzamide [French] [ACD/IUPAC Name]
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(pyrrolidin-1-ylsulfonyl)benzamide
N-[2-Hydroxy-2-(4-nitro-phenyl)-ethyl]-3-(pyrrolidine-1-sulfonyl)-benzamide

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: 1.638
Molar Refractivity: 105.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.35
ACD/KOC (pH 5.5): 222.48
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.35
ACD/KOC (pH 7.4): 222.48
Polar Surface Area: 141 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 294.7±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-017  (Modified Grain method)
    Subcooled liquid VP: 8.09E-015 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):  40.1
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  340.75 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.803E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -18.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6117
   Biowin2 (Non-Linear Model)     :   0.1615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2084  (months      )
   Biowin4 (Primary Survey Model) :   3.4691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2512
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9975
 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):  1.08E-012 Pa (8.09E-015 mm Hg)
  Log Koa (Koawin est  ): 19.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E+006 
       Octanol/air (Koa) model:  1.11E+007 
   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 =  35.1443 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.652 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    :  2137
      Log Koc:  3.330 

 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 = -0.113 (BCF = 0.7709)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.426E+016  hours   (2.261E+015 days)
    Half-Life from Model Lake : 5.919E+017  hours   (2.466E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       4.18e-005       7.3          1000       
   Water     32.1            1.44e+003    1000       
   Soil      67.8            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

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