ChemSpider 2D Image | 4-{5-[4-(Benzylsulfonyl)-1-piperazinyl]-2-nitrophenyl}morpholine | C21H26N4O5S

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

  • Molecular FormulaC21H26N4O5S
  • Average mass446.520 Da
  • Monoisotopic mass446.162384 Da
  • ChemSpider ID2188034

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

4-[2-nitro-5-[4-(phenylmethyl)sulfonyl-1-piperazinyl]phenyl]morpholine
4-{5-[4-(Benzylsulfonyl)-1-piperazinyl]-2-nitrophenyl}morpholin [German] [ACD/IUPAC Name]
4-{5-[4-(Benzylsulfonyl)-1-piperazinyl]-2-nitrophenyl}morpholine [ACD/IUPAC Name]
4-{5-[4-(Benzylsulfonyl)-1-pipérazinyl]-2-nitrophényl}morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[2-nitro-5-[4-[(phenylmethyl)sulfonyl]-1-piperazinyl]phenyl]- [ACD/Index Name]
4-(3-morpholin-4-yl-4-nitrophenyl)-1-[benzylsulfonyl]piperazine
4-[2-Nitro-5-(4-phenylmethanesulfonyl-piperazin-1-yl)-phenyl]-morpholine
4-[2-NITRO-5-(4-PHENYLMETHANESULFONYLPIPERAZIN-1-YL)PHENYL]MORPHOLINE
4-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
4-{5-[4-(benzylsulfonyl)piperazin-1-yl]-2-nitrophenyl}morpholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2963/0124791 [DBID]
MLS000575070 [DBID]
SMR000196303 [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: 683.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.3±3.0 kJ/mol
    Flash Point: 367.3±34.3 °C
    Index of Refraction: 1.668
    Molar Refractivity: 117.3±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 191.81
    ACD/KOC (pH 5.5): 1498.17
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 192.00
    ACD/KOC (pH 7.4): 1499.64
    Polar Surface Area: 107 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 70.9±5.0 dyne/cm
    Molar Volume: 314.8±5.0 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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-013  (Modified Grain method)
    Subcooled liquid VP: 1.77E-010 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):  3.577
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.658E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -12.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3999
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5466  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5143  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8042
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2976
 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):  2.36E-008 Pa (1.77E-010 mm Hg)
  Log Koa (Koawin est  ): 15.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  127 
       Octanol/air (Koa) model:  498 
   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 = 324.8403 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.707 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    :  1.769E+004
      Log Koc:  4.248 

 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 = 1.330 (BCF = 21.39)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.352E+011  hours   (9.8E+009 days)
    Half-Life from Model Lake : 2.566E+012  hours   (1.069E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.000117        0.79         1000       
   Water     10.3            4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  0.124           3.89e+004    0          
     Persistence Time: 5.21e+003 hr

    Click to predict properties on the Chemicalize site


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