ChemSpider 2D Image | Methyl (4-{[4-(2-methoxyphenyl)-1-piperazinyl]sulfonyl}phenyl)carbamate | C19H23N3O5S

Methyl (4-{[4-(2-methoxyphenyl)-1-piperazinyl]sulfonyl}phenyl)carbamate

  • Molecular FormulaC19H23N3O5S
  • Average mass405.468 Da
  • Monoisotopic mass405.135834 Da
  • ChemSpider ID2370253

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

(4-{[4-(2-Méthoxyphényl)-1-pipérazinyl]sulfonyl}phényl)carbamate de méthyle [French] [ACD/IUPAC Name]
305373-60-8 [RN]
Carbamic acid, [4-[[4-(2-methoxyphenyl)-1-piperazinyl]sulfonyl]phenyl]-, methyl ester
Carbamic acid, N-[4-[[4-(2-methoxyphenyl)-1-piperazinyl]sulfonyl]phenyl]-, methyl ester [ACD/Index Name]
Methyl (4-{[4-(2-methoxyphenyl)-1-piperazinyl]sulfonyl}phenyl)carbamate [ACD/IUPAC Name]
Methyl-(4-{[4-(2-methoxyphenyl)-1-piperazinyl]sulfonyl}phenyl)carbamat [German] [ACD/IUPAC Name]
AC1MJQ4V
AC1Q44DH
AGN-PC-0KPGFQ
methoxy-N-(4-{[4-(2-methoxyphenyl)piperazinyl]sulfonyl}phenyl)carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/37128018 [DBID]
BAS 00719492 [DBID]
BIM-0028822.P001 [DBID]
CBMicro_028811 [DBID]
ZINC04030227 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.613
    Molar Refractivity: 105.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 14.49
    ACD/KOC (pH 5.5): 176.26
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.54
    ACD/KOC (pH 7.4): 480.84
    Polar Surface Area: 97 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 303.5±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-011  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  16.93
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -13.867  (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)         :   0.5607
   Biowin2 (Non-Linear Model)     :   0.1526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9435  (months      )
   Biowin4 (Primary Survey Model) :   3.2455  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2817
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4634
 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):  6.45E-007 Pa (4.84E-009 mm Hg)
  Log Koa (Koawin est  ): 16.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65 
       Octanol/air (Koa) model:  7.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.1096 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8585
      Log Koc:  3.934 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.101E-003  L/mol-sec
  Kb Half-Life at pH 8:      19.952  years  
  Kb Half-Life at pH 7:     199.523  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.305 (BCF = 20.18)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.551E+012  hours   (1.48E+011 days)
    Half-Life from Model Lake : 3.874E+013  hours   (1.614E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       5.1e-007        1.43         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

    Click to predict properties on the Chemicalize site


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