ChemSpider 2D Image | N-{2-Nitro-5-[4-(phenylsulfonyl)-1-piperazinyl]phenyl}-2-adamantanamine | C26H32N4O4S

N-{2-Nitro-5-[4-(phenylsulfonyl)-1-piperazinyl]phenyl}-2-adamantanamine

  • Molecular FormulaC26H32N4O4S
  • Average mass496.622 Da
  • Monoisotopic mass496.214417 Da
  • ChemSpider ID2210164

More details:






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

N-{2-Nitro-5-[4-(phenylsulfonyl)-1-piperazinyl]phenyl}-2-adamantanamin [German] [ACD/IUPAC Name]
N-{2-Nitro-5-[4-(phenylsulfonyl)-1-piperazinyl]phenyl}-2-adamantanamine [ACD/IUPAC Name]
N-{2-Nitro-5-[4-(phénylsulfonyl)-1-pipérazinyl]phényl}-2-adamantanamine [French] [ACD/IUPAC Name]
N-{2-Nitro-5-[4-(phenylsulfonyl)piperazin-1-yl]phenyl}adamantan-2-amine
Tricyclo[3.3.1.13,7]decan-2-amine, N-[2-nitro-5-[4-(phenylsulfonyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
2-adamantyl{2-nitro-5-[4-(phenylsulfonyl)-1-piperazinyl]phenyl}amine
956791-49-4 [RN]
Adamantan-2-yl-[5-(4-benzenesulfonyl-piperazin-1-yl)-2-nitro-phenyl]-amine
N-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]adamantan-2-amine
N-{2-nitro-5-[4-(phenylsulfonyl)piperazin-1-yl]phenyl}tricyclo[3.3.1.13,7]decan-2-amine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 714.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 385.9±35.7 °C
Index of Refraction: 1.653
Molar Refractivity: 134.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.90
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 18819.73
ACD/KOC (pH 5.5): 39934.82
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 18820.25
ACD/KOC (pH 7.4): 39935.92
Polar Surface Area: 107 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 366.8±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-014  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  0.008045
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.006E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -11.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1048
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5644  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6314  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8899
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1588
 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):  1.75E-009 Pa (1.31E-011 mm Hg)
  Log Koa (Koawin est  ): 17.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E+003 
       Octanol/air (Koa) model:  3.89E+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 = 291.5374 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.416 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    :  9.36E+005
      Log Koc:  5.971 

 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 = 3.782 (BCF = 6055)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.279E+010  hours   (5.33E+008 days)
    Half-Life from Model Lake : 1.395E+011  hours   (5.814E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.00362         0.881        1000       
   Water     1.8             4.32e+003    1000       
   Soil      54.3            8.64e+003    1000       
   Sediment  43.8            3.89e+004    0          
     Persistence Time: 9.09e+003 hr




                    

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