ChemSpider 2D Image | N-(5-Chloro-2-methoxyphenyl)-4-(methylsulfonyl)-1-piperazinecarboxamide | C13H18ClN3O4S

N-(5-Chloro-2-methoxyphenyl)-4-(methylsulfonyl)-1-piperazinecarboxamide

  • Molecular FormulaC13H18ClN3O4S
  • Average mass347.818 Da
  • Monoisotopic mass347.070648 Da
  • ChemSpider ID1648818

More details:






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

1-Piperazinecarboxamide, N-(5-chloro-2-methoxyphenyl)-4-(methylsulfonyl)- [ACD/Index Name]
N-(5-Chlor-2-methoxyphenyl)-4-(methylsulfonyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methoxyphenyl)-4-(methylsulfonyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(5-Chloro-2-méthoxyphényl)-4-(méthylsulfonyl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-Methanesulfonyl-piperazine-1-carboxylic acid (5-chloro-2-methoxy-phenyl)-amide
MFCD04129386
N-(5-chloro-2-methoxyphenyl)[4-(methylsulfonyl)piperazinyl]carboxamide
N-(5-chloro-2-methoxyphenyl)-4-(methylsulfonyl)piperazine-1-carboxamide
N-(5-CHLORO-2-METHOXYPHENYL)-4-METHANESULFONYLPIPERAZINE-1-CARBOXAMIDE

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

MLS000064397 [DBID]
SMR000076675 [DBID]
ZINC02853495 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 84.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.88
ACD/KOC (pH 5.5): 152.55
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.88
ACD/KOC (pH 7.4): 152.55
Polar Surface Area: 87 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 240.2±5.0 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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-010  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  537.4
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3531.4 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 :   3.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.955E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -12.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5314
   Biowin2 (Non-Linear Model)     :   0.1548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1658  (months      )
   Biowin4 (Primary Survey Model) :   3.2577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0168
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3137
 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):  4.4E-006 Pa (3.3E-008 mm Hg)
  Log Koa (Koawin est  ): 14.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.682 
       Octanol/air (Koa) model:  31.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6361 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.8
      Log Koc:  2.365 

 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 = 0.269 (BCF = 1.859)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.174E+011  hours   (1.323E+010 days)
    Half-Life from Model Lake : 3.463E+012  hours   (1.443E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.31e-006       4.31         1000       
   Water     39.4            1.44e+003    1000       
   Soil      60.5            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.37e+003 hr




                    

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