ChemSpider 2D Image | N-Benzyl-4-(4-morpholinylsulfonyl)-2-nitroaniline | C17H19N3O5S

N-Benzyl-4-(4-morpholinylsulfonyl)-2-nitroaniline

  • Molecular FormulaC17H19N3O5S
  • Average mass377.415 Da
  • Monoisotopic mass377.104553 Da
  • ChemSpider ID2142460

More details:

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

Benzenemethanamine, N-[4-(4-morpholinylsulfonyl)-2-nitrophenyl]- [ACD/Index Name]
N-Benzyl-4-(4-morpholinylsulfonyl)-2-nitroanilin [German] [ACD/IUPAC Name]
N-Benzyl-4-(4-morpholinylsulfonyl)-2-nitroaniline [ACD/IUPAC Name]
N-Benzyl-4-(4-morpholinylsulfonyl)-2-nitroaniline [French] [ACD/IUPAC Name]
N-Benzyl-4-(morpholin-4-ylsulfonyl)-2-nitroaniline
302549-52-6 [RN]
4-(morpholin-4-ylsulfonyl)-2-nitro-1-[benzylamino]benzene
Benzyl-[4-(morpholine-4-sulfonyl)-2-nitro-phenyl]-amine
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline

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

ZINC04158829 [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: 569.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.4±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 96.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 271.80
ACD/KOC (pH 5.5): 1923.29
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 271.80
ACD/KOC (pH 7.4): 1923.29
Polar Surface Area: 113 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 267.8±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-011  (Modified Grain method)
    Subcooled liquid VP: 6.34E-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):  68.68
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.355E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -11.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1902
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0739  (months      )
   Biowin4 (Primary Survey Model) :   3.0816  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6655
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9457
 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):  8.45E-007 Pa (6.34E-009 mm Hg)
  Log Koa (Koawin est  ): 13.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55 
       Octanol/air (Koa) model:  9.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.4901 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.434 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2062
      Log Koc:  3.314 

 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 = 0.912 (BCF = 8.174)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.509E+010  hours   (6.286E+008 days)
    Half-Life from Model Lake : 1.646E+011  hours   (6.857E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.000108        2.87         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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