ChemSpider 2D Image | 2-[4-(3-{[2-(1-Naphthyloxy)ethyl]amino}-4-nitrophenyl)-1-piperazinyl]ethanol | C24H28N4O4

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

  • Molecular FormulaC24H28N4O4
  • Average mass436.504 Da
  • Monoisotopic mass436.211060 Da
  • ChemSpider ID2193507

More details:

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

1-Piperazineethanol, 4-[3-[[2-(1-naphthalenyloxy)ethyl]amino]-4-nitrophenyl]- [ACD/Index Name]
2-[4-(3-{[2-(1-Naphthyloxy)ethyl]amino}-4-nitrophenyl)-1-piperazinyl]ethanol [ACD/IUPAC Name]
2-[4-(3-{[2-(1-Naphthyloxy)ethyl]amino}-4-nitrophenyl)-1-piperazinyl]ethanol [German] [ACD/IUPAC Name]
2-[4-(3-{[2-(1-Naphthyloxy)ethyl]amino}-4-nitrophenyl)piperazin-1-yl]ethanol
2-[4-(3-{[2-(1-Naphtyloxy)éthyl]amino}-4-nitrophényl)-1-pipérazinyl]éthanol [French] [ACD/IUPAC Name]
2-(4-{3-[(2-naphthyloxyethyl)amino]-4-nitrophenyl}piperazinyl)ethan-1-ol
2-[4-(3-{[2-(NAPHTHALEN-1-YLOXY)ETHYL]AMINO}-4-NITROPHENYL)PIPERAZIN-1-YL]ETHAN-1-OL
2-[4-(3-{[2-(naphthalen-1-yloxy)ethyl]amino}-4-nitrophenyl)piperazin-1-yl]ethanol

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

A3146/0132981 [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: 687.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 369.4±31.5 °C
Index of Refraction: 1.666
Molar Refractivity: 125.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 134.66
ACD/KOC (pH 5.5): 476.44
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2426.88
ACD/KOC (pH 7.4): 8586.21
Polar Surface Area: 94 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 338.2±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-016  (Modified Grain method)
    Subcooled liquid VP: 1.19E-013 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):  12.38
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.457E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -17.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1189
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5222  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6318  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3863
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8251
 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):  1.59E-011 Pa (1.19E-013 mm Hg)
  Log Koa (Koawin est  ): 21.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+005 
       Octanol/air (Koa) model:  6.95E+008 
   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 = 560.9905 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.728 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    :  4.262E+004
      Log Koc:  4.630 

 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 = 1.511 (BCF = 32.45)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.7E+016  hours   (1.125E+015 days)
    Half-Life from Model Lake : 2.946E+017  hours   (1.227E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       1.05e-006       0.458        1000       
   Water     4.4             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.882           3.89e+004    0          
     Persistence Time: 7.85e+003 hr

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