ChemSpider 2D Image | 1-(2,4-Dimethoxybenzyl)-4-(2-nitrobenzyl)piperazine | C20H25N3O4

1-(2,4-Dimethoxybenzyl)-4-(2-nitrobenzyl)piperazine

  • Molecular FormulaC20H25N3O4
  • Average mass371.430 Da
  • Monoisotopic mass371.184509 Da
  • ChemSpider ID863085

More details:

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

1-(2,4-Dimethoxybenzyl)-4-(2-nitrobenzyl)piperazin [German] [ACD/IUPAC Name]
1-(2,4-Dimethoxybenzyl)-4-(2-nitrobenzyl)piperazine [ACD/IUPAC Name]
1-(2,4-Dimethoxy-benzyl)-4-(2-nitro-benzyl)-piperazine
1-(2,4-Diméthoxybenzyl)-4-(2-nitrobenzyl)pipérazine [French] [ACD/IUPAC Name]
1-(2,4-dimethoxybenzyl)-4-{2-nitrobenzyl}piperazine
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
Piperazine, 1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]- [ACD/Index Name]
423749-11-5 [RN]
DVCVRIKNRDSFIS-UHFFFAOYSA-N

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

AK-968/15362371 [DBID]
BAS 02500767 [DBID]
BIM-0038989.P001 [DBID]
CBMicro_038906 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 495.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 253.1±27.3 °C
    Index of Refraction: 1.596
    Molar Refractivity: 103.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 4.40
    ACD/KOC (pH 5.5): 48.18
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 50.50
    ACD/KOC (pH 7.4): 553.26
    Polar Surface Area: 71 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 305.0±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-009  (Modified Grain method)
    Subcooled liquid VP: 9.33E-008 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):  50.35
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -13.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1190
   Biowin2 (Non-Linear Model)     :   0.0088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5829  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7817  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3338
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4935
 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):  1.24E-005 Pa (9.33E-008 mm Hg)
  Log Koa (Koawin est  ): 16.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.241 
       Octanol/air (Koa) model:  6.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 393.7677 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.557 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.438E+004
      Log Koc:  4.926 

 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 = 1.624 (BCF = 42.1)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.183E+012  hours   (4.928E+010 days)
    Half-Life from Model Lake :  1.29E+013  hours   (5.376E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       2.74e-008       0.652        1000       
   Water     6.72            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.199           3.89e+004    0          
     Persistence Time: 6.55e+003 hr

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