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Search term: NXBSFISOTGDCJX-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 2-(4-{3-{[1-(4-bromophenyl)ethyl]amino}-4-nitrophenyl}-1-piperazinyl)ethanol | C20H25BrN4O3

2-(4-{3-{[1-(4-bromophenyl)ethyl]amino}-4-nitrophenyl}-1-piperazinyl)ethanol

  • Molecular FormulaC20H25BrN4O3
  • Average mass449.341 Da
  • Monoisotopic mass448.110992 Da
  • ChemSpider ID2165563

More details:






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

1-Piperazineethanol, 4-[3-[[1-(4-bromophenyl)ethyl]amino]-4-nitrophenyl]- [ACD/Index Name]
2-(4-{3-{[1-(4-bromophenyl)ethyl]amino}-4-nitrophenyl}-1-piperazinyl)ethanol
2-[4-(3-{[1-(4-Bromophenyl)ethyl]amino}-4-nitrophenyl)-1-piperazinyl]ethanol [ACD/IUPAC Name]
2-[4-(3-{[1-(4-Bromophényl)éthyl]amino}-4-nitrophényl)-1-pipérazinyl]éthanol [French] [ACD/IUPAC Name]
2-[4-(3-{[1-(4-Bromphenyl)ethyl]amino}-4-nitrophenyl)-1-piperazinyl]ethanol [German] [ACD/IUPAC Name]
2-(4-{3-[1-(4-Bromo-phenyl)-ethylamino]-4-nitro-phenyl}-piperazin-1-yl)-ethanol
2-[4-(3-{[(4-bromophenyl)ethyl]amino}-4-nitrophenyl)piperazinyl]ethan-1-ol
2-[4-(3-{[1-(4-BROMOPHENYL)ETHYL]AMINO}-4-NITROPHENYL)PIPERAZIN-1-YL]ETHAN-1-OL
2-[4-(3-{[1-(4-bromophenyl)ethyl]amino}-4-nitrophenyl)piperazin-1-yl]ethanol
2-[4-[3-[1-(4-bromophenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2472/0104987 [DBID]
BIM-0002936.P001 [DBID]
CBMicro_003005 [DBID]
EU-0073727 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 625.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 332.2±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 113.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 86.51
ACD/KOC (pH 5.5): 342.58
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1614.41
ACD/KOC (pH 7.4): 6393.31
Polar Surface Area: 85 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 313.3±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-014  (Modified Grain method)
    Subcooled liquid VP: 8.47E-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):  15.03
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.663 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.920E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -15.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3673
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4160  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3826  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5858
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8153
 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):  1.13E-009 Pa (8.47E-012 mm Hg)
  Log Koa (Koawin est  ): 19.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E+003 
       Octanol/air (Koa) model:  5.77E+006 
   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 = 341.7903 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.532 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    :  1.301E+004
      Log Koc:  4.114 

 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 = 1.363 (BCF = 23.04)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.597E+014  hours   (1.499E+013 days)
    Half-Life from Model Lake : 3.924E+015  hours   (1.635E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       1e-006          0.751        1000       
   Water     4.76            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.548           3.89e+004    0          
     Persistence Time: 7.61e+003 hr




                    

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