ChemSpider 2D Image | 4-{5-[4-(2-Naphthylsulfonyl)-1-piperazinyl]-2-nitrophenyl}morpholine | C24H26N4O5S

4-{5-[4-(2-Naphthylsulfonyl)-1-piperazinyl]-2-nitrophenyl}morpholine

  • Molecular FormulaC24H26N4O5S
  • Average mass482.552 Da
  • Monoisotopic mass482.162384 Da
  • ChemSpider ID2174792

More details:

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

4-{5-[4-(2-Naphthylsulfonyl)-1-piperazinyl]-2-nitrophenyl}morpholin [German] [ACD/IUPAC Name]
4-{5-[4-(2-Naphthylsulfonyl)-1-piperazinyl]-2-nitrophenyl}morpholine [ACD/IUPAC Name]
4-{5-[4-(2-Naphthylsulfonyl)piperazin-1-yl]-2-nitrophenyl}morpholine
4-{5-[4-(2-Naphtylsulfonyl)-1-pipérazinyl]-2-nitrophényl}morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[5-[4-(2-naphthalenylsulfonyl)-1-piperazinyl]-2-nitrophenyl]- [ACD/Index Name]
347356-23-4 [RN]
4-(3-morpholin-4-yl-4-nitrophenyl)-1-(2-naphthylsulfonyl)piperazine
4-[5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
4-{2-nitro-5-[4-(2-naphthylsulfonyl)-1-piperazinyl]phenyl}morpholine
4-{5-[4-(naphthalen-2-ylsulfonyl)piperazin-1-yl]-2-nitrophenyl}morpholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/15543042 [DBID]
ZINC08385455 [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: 739.4±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.8±3.0 kJ/mol
    Flash Point: 401.0±35.7 °C
    Index of Refraction: 1.668
    Molar Refractivity: 130.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1059.31
    ACD/KOC (pH 5.5): 5090.84
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1060.33
    ACD/KOC (pH 7.4): 5095.75
    Polar Surface Area: 107 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 61.5±3.0 dyne/cm
    Molar Volume: 349.3±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-015  (Modified Grain method)
    Subcooled liquid VP: 4.93E-012 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):  0.3515
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -13.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5451
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4449  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4574  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8393
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6994
 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):  6.57E-010 Pa (4.93E-012 mm Hg)
  Log Koa (Koawin est  ): 16.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E+003 
       Octanol/air (Koa) model:  1.68E+004 
   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 = 322.1731 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.904 Min
   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    :  1.101E+005
      Log Koc:  5.042 

 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 = 2.032 (BCF = 107.8)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.013E+012  hours   (4.22E+010 days)
    Half-Life from Model Lake : 1.105E+013  hours   (4.603E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.000747        0.797        1000       
   Water     4.92            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.616           3.89e+004    0          
     Persistence Time: 7.16e+003 hr

    Click to predict properties on the Chemicalize site


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