ChemSpider 2D Image | 1-(2,3-Dimethoxybenzyl)-4-(4,5-dimethoxy-2-nitrobenzyl)piperazine | C22H29N3O6

1-(2,3-Dimethoxybenzyl)-4-(4,5-dimethoxy-2-nitrobenzyl)piperazine

  • Molecular FormulaC22H29N3O6
  • Average mass431.482 Da
  • Monoisotopic mass431.205627 Da
  • ChemSpider ID958504

More details:

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

1-(2,3-Dimethoxybenzyl)-4-(4,5-dimethoxy-2-nitrobenzyl)piperazin [German] [ACD/IUPAC Name]
1-(2,3-Dimethoxybenzyl)-4-(4,5-dimethoxy-2-nitrobenzyl)piperazine [ACD/IUPAC Name]
1-(2,3-Dimethoxy-benzyl)-4-(4,5-dimethoxy-2-nitro-benzyl)-piperazine
1-(2,3-Diméthoxybenzyl)-4-(4,5-diméthoxy-2-nitrobenzyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]- [ACD/Index Name]

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

BAS 01840744 [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: 549.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.2±28.7 °C
Index of Refraction: 1.578
Molar Refractivity: 117.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 2.26
ACD/KOC (pH 5.5): 29.74
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 26.38
ACD/KOC (pH 7.4): 347.35
Polar Surface Area: 89 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 353.0±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-011  (Modified Grain method)
    Subcooled liquid VP: 5.92E-009 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):  118.7
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.047E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -15.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3542
   Biowin2 (Non-Linear Model)     :   0.2536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3340  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8493  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1376
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1058
 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):  7.89E-007 Pa (5.92E-009 mm Hg)
  Log Koa (Koawin est  ): 18.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.8 
       Octanol/air (Koa) model:  2.54E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.4247 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.611E+005
      Log Koc:  5.935 

 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 = 0.953 (BCF = 8.973)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.641E+014  hours   (1.517E+013 days)
    Half-Life from Model Lake : 3.972E+015  hours   (1.655E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       2.95e-009       1.04         1000       
   Water     19.4            4.32e+003    1000       
   Soil      80.5            8.64e+003    1000       
   Sediment  0.0964          3.89e+004    0          
     Persistence Time: 3.45e+003 hr

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