ChemSpider 2D Image | 1-(3-Methoxybenzyl)-4-(3-nitrobenzyl)piperazine | C19H23N3O3

1-(3-Methoxybenzyl)-4-(3-nitrobenzyl)piperazine

  • Molecular FormulaC19H23N3O3
  • Average mass341.404 Da
  • Monoisotopic mass341.173950 Da
  • ChemSpider ID644882

More details:






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

1-(3-Methoxybenzyl)-4-(3-nitrobenzyl)piperazin [German] [ACD/IUPAC Name]
1-(3-Methoxybenzyl)-4-(3-nitrobenzyl)piperazine [ACD/IUPAC Name]
1-(3-Methoxy-benzyl)-4-(3-nitro-benzyl)-piperazine
1-(3-Méthoxybenzyl)-4-(3-nitrobenzyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(3-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]- [ACD/Index Name]
1-[(3-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
1-{3-nitrobenzyl}-4-(3-methoxybenzyl)piperazine
355823-41-5 [RN]
AC1LELAA
AGN-PC-0JVP32
More...

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

AK-968/13150350 [DBID]
BAS 01840501 [DBID]
BIM-0035607.P001 [DBID]
CBMicro_035606 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 483.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 246.1±27.3 °C
Index of Refraction: 1.608
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 4.99
ACD/KOC (pH 5.5): 47.38
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 78.25
ACD/KOC (pH 7.4): 743.00
Polar Surface Area: 62 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 281.0±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-009  (Modified Grain method)
    Subcooled liquid VP: 3.64E-007 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):  89.76
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.248E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -12.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0014
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7074  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7479  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4319
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6874
 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):  4.85E-005 Pa (3.64E-007 mm Hg)
  Log Koa (Koawin est  ): 15.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0618 
       Octanol/air (Koa) model:  325 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.7957 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.138E+005
      Log Koc:  5.056 

 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 = 1.562 (BCF = 36.47)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.719E+010  hours   (2.8E+009 days)
    Half-Life from Model Lake :  7.33E+011  hours   (3.054E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       1.43e-007       1.04         1000       
   Water     7.26            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  0.176           3.89e+004    0          
     Persistence Time: 6.31e+003 hr




                    

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