ChemSpider 2D Image | 3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE | C20H19ClN4O3S2

3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE

  • Molecular FormulaC20H19ClN4O3S2
  • Average mass462.973 Da
  • Monoisotopic mass462.058716 Da
  • ChemSpider ID394485

More details:

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

3-({4-[(6-Chlor-1-benzothiophen-2-yl)sulfonyl]-2-oxo-1-piperazinyl}methyl)benzolcarboximidamid [German] [ACD/IUPAC Name]
3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE
3-({4-[(6-Chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-1-piperazinyl}methyl)benzenecarboximidamide [ACD/IUPAC Name]
3-({4-[(6-Chloro-1-benzothiophén-2-yl)sulfonyl]-2-oxo-1-pipérazinyl}méthyl)benzènecarboximidamide [French] [ACD/IUPAC Name]
3-({4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzenecarboximidamide
Benzenecarboximidamide, 3-[[4-[(6-chlorobenzo[b]thien-2-yl)sulfonyl]-2-oxo-1-piperazinyl]methyl]- [ACD/Index Name]
3-({4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzene-1-carboximidamide
3-[4-(6-Chloro-benzo[b]thiophene-2-sulfonyl)-2-oxo-piperazin-1-ylmethyl]-benzamidine
3-{[4-(6-chloro-1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]methyl}benzenecarboximidamide
3-{[4-(6-chloro-1-benzothiophene-2-sulfonyl)-2-oxopiperazin-1-yl]methyl}benzene-1-carboximidamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 729.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 395.0±35.7 °C
Index of Refraction: 1.737
Molar Refractivity: 119.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.43
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 9.51
Polar Surface Area: 144 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 68.9±7.0 dyne/cm
Molar Volume: 296.8±7.0 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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-016  (Modified Grain method)
    Subcooled liquid VP: 6.85E-013 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):  41.7
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.788E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -17.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5549
   Biowin2 (Non-Linear Model)     :   0.0527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9153  (months      )
   Biowin4 (Primary Survey Model) :   3.2199  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4632
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2649
 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):  9.13E-011 Pa (6.85E-013 mm Hg)
  Log Koa (Koawin est  ): 18.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E+004 
       Octanol/air (Koa) model:  2.22E+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 =  75.3193 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.704 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    :  7.249E+005
      Log Koc:  5.860 

 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 = 0.626 (BCF = 4.23)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.872E+015  hours   (3.696E+014 days)
    Half-Life from Model Lake : 9.678E+016  hours   (4.033E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       3.35e-006       3.41         1000       
   Water     29.6            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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