ChemSpider 2D Image | N-(2,5-Dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)sulfonyl]-1-piperazinecarboxamide | C21H27N3O7S

N-(2,5-Dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)sulfonyl]-1-piperazinecarboxamide

  • Molecular FormulaC21H27N3O7S
  • Average mass465.520 Da
  • Monoisotopic mass465.156982 Da
  • ChemSpider ID12803243

More details:






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

1-Piperazinecarboxamide, N-(2,5-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)sulfonyl]- [ACD/Index Name]
N-(2,5-Dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)sulfonyl]-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-(2,5-Dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)sulfonyl]-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(2,5-Diméthoxyphényl)-4-[(3,4-diméthoxyphényl)sulfonyl]-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-(3,4-Dimethoxy-benzenesulfonyl)-piperazine-1-carboxylic acid (2,5-dimethoxy-phenyl)-amide
MFCD06083598
N-(2,5-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)sulfonyl]piperazine-1-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.591
Molar Refractivity: 118.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 70.97
ACD/KOC (pH 5.5): 735.57
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 70.98
ACD/KOC (pH 7.4): 735.59
Polar Surface Area: 115 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 350.4±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-014  (Modified Grain method)
    Subcooled liquid VP: 2E-011 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):  35.59
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7654 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.074E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -17.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0536
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9379  (months      )
   Biowin4 (Primary Survey Model) :   3.4846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2380
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1772
 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):  2.67E-009 Pa (2E-011 mm Hg)
  Log Koa (Koawin est  ): 18.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+003 
       Octanol/air (Koa) model:  1.88E+006 
   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 = 235.1068 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   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    :  2.473E+004
      Log Koc:  4.393 

 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 = 0.674 (BCF = 4.717)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.579E+015  hours   (2.741E+014 days)
    Half-Life from Model Lake : 7.178E+016  hours   (2.991E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.29e-007       1.09         1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr




                    

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