ChemSpider 2D Image | 1-[(2-Nitrophenyl)sulfonyl]-4-(2,3,4-trimethoxybenzyl)piperazine | C20H25N3O7S

1-[(2-Nitrophenyl)sulfonyl]-4-(2,3,4-trimethoxybenzyl)piperazine

  • Molecular FormulaC20H25N3O7S
  • Average mass451.493 Da
  • Monoisotopic mass451.141327 Da
  • ChemSpider ID1123311

More details:

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

1-[(2-Nitrophenyl)sulfonyl]-4-(2,3,4-trimethoxybenzyl)piperazin [German] [ACD/IUPAC Name]
1-[(2-Nitrophenyl)sulfonyl]-4-(2,3,4-trimethoxybenzyl)piperazine [ACD/IUPAC Name]
1-[(2-Nitrophényl)sulfonyl]-4-(2,3,4-triméthoxybenzyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(2-nitrophenyl)sulfonyl]-4-[(2,3,4-trimethoxyphenyl)methyl]- [ACD/Index Name]
1-(2-Nitro-benzenesulfonyl)-4-(2,3,4-trimethoxy-benzyl)-piperazine
1-(2-nitrophenyl)sulfonyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
439939-34-1 [RN]

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

EU-0043639 [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: 584.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.1±32.9 °C
    Index of Refraction: 1.591
    Molar Refractivity: 114.3±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 28.75
    ACD/KOC (pH 5.5): 368.67
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.47
    ACD/KOC (pH 7.4): 429.23
    Polar Surface Area: 123 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 338.0±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-012  (Modified Grain method)
    Subcooled liquid VP: 3.68E-010 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):  227.3
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.764E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -14.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4180
   Biowin2 (Non-Linear Model)     :   0.1995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6027  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0313  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2440
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2175
 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):  4.91E-008 Pa (3.68E-010 mm Hg)
  Log Koa (Koawin est  ): 16.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.1 
       Octanol/air (Koa) model:  7.19E+003 
   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 = 319.9111 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.073 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    :  1.17E+005
      Log Koc:  5.068 

 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 = 0.585 (BCF = 3.845)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.19E+013  hours   (1.329E+012 days)
    Half-Life from Model Lake :  3.48E+014  hours   (1.45E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       9.24e-007       0.802        1000       
   Water     32.7            4.32e+003    1000       
   Soil      67.2            8.64e+003    1000       
   Sediment  0.0959          3.89e+004    0          
     Persistence Time: 2.3e+003 hr

    Click to predict properties on the Chemicalize site


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