ChemSpider 2D Image | N-(4-Isopropylbenzyl)-5-[4-(methylsulfonyl)-1-piperazinyl]-2-nitroaniline | C21H28N4O4S

N-(4-Isopropylbenzyl)-5-[4-(methylsulfonyl)-1-piperazinyl]-2-nitroaniline

  • Molecular FormulaC21H28N4O4S
  • Average mass432.536 Da
  • Monoisotopic mass432.183136 Da
  • ChemSpider ID2161732

More details:

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

Benzenemethanamine, 4-(1-methylethyl)-N-[5-[4-(methylsulfonyl)-1-piperazinyl]-2-nitrophenyl]- [ACD/Index Name]
N-(4-Isopropylbenzyl)-5-[4-(methylsulfonyl)-1-piperazinyl]-2-nitroanilin [German] [ACD/IUPAC Name]
N-(4-Isopropylbenzyl)-5-[4-(methylsulfonyl)-1-piperazinyl]-2-nitroaniline [ACD/IUPAC Name]
N-(4-Isopropylbenzyl)-5-[4-(méthylsulfonyl)-1-pipérazinyl]-2-nitroaniline [French] [ACD/IUPAC Name]
N-(4-Isopropylbenzyl)-5-[4-(methylsulfonyl)piperazin-1-yl]-2-nitroaniline
(4-Isopropyl-benzyl)-[5-(4-methanesulfonyl-piperazin-1-yl)-2-nitro-phenyl]-amine
(4-isopropylbenzyl){5-[4-(methylsulfonyl)-1-piperazinyl]-2-nitrophenyl}amine
347353-81-5 [RN]
4-[3-({[4-(methylethyl)phenyl]methyl}amino)-4-nitrophenyl]-1-(methylsulfonyl)p iperazine
4-[3-({[4-(methylethyl)phenyl]methyl}amino)-4-nitrophenyl]-1-(methylsulfonyl)piperazine
More...

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

A2472/0104985 [DBID]
BAS 02052507 [DBID]
BIM-0047032.P001 [DBID]
CBMicro_047083 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 638.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 340.0±34.3 °C
    Index of Refraction: 1.632
    Molar Refractivity: 117.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1811.44
    ACD/KOC (pH 5.5): 7476.26
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1811.54
    ACD/KOC (pH 7.4): 7476.66
    Polar Surface Area: 107 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 61.4±5.0 dyne/cm
    Molar Volume: 328.9±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-012  (Modified Grain method)
    Subcooled liquid VP: 6.61E-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):  0.4875
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.444E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -11.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1478
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6091  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6504  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9326
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2061
 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):  8.81E-008 Pa (6.61E-010 mm Hg)
  Log Koa (Koawin est  ): 15.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34 
       Octanol/air (Koa) model:  1.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.7577 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.644E+005
      Log Koc:  5.216 

 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 = 2.542 (BCF = 348)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.67E+010  hours   (6.96E+008 days)
    Half-Life from Model Lake : 1.822E+011  hours   (7.592E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.000254        1.01         1000       
   Water     3.91            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.9             3.89e+004    0          
     Persistence Time: 8.13e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement