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ChemSpider 2D Image | RN1747 | C17H18ClN3O4S

RN1747

  • Molecular FormulaC17H18ClN3O4S
  • Average mass395.861 Da
  • Monoisotopic mass395.070648 Da
  • ChemSpider ID4245143

More details:

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

1-(4-Chloro-2-nitrophenyl)sulfonyl-4-benzylpiperazine
1-[(4-Chloro-2-nitrophenyl)sulfonyl]-4-(phenylmethyl)piperazine
1-[(4-Chloro-2-nitrophenyl)sulfonyl]-4-(phenylmethyl)-piperazine
1024448-59-6 [RN]
1-Benzyl-4-[(4-chlor-2-nitrophenyl)sulfonyl]piperazin [German] [ACD/IUPAC Name]
1-Benzyl-4-[(4-chloro-2-nitrophenyl)sulfonyl]piperazine [ACD/IUPAC Name]
1-Benzyl-4-[(4-chloro-2-nitrophényl)sulfonyl]pipérazine [French] [ACD/IUPAC Name]
MFCD04154169 [MDL number]
Piperazine, 1-[(4-chloro-2-nitrophenyl)sulfonyl]-4-(phenylmethyl)- [ACD/Index Name]
RN1747
More...
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Agonists & activators Hello Bio HB1186
      Ion Channels Tocris Bioscience 3745
      Ion channels/Voltage-gated ion channel/TRP Hello Bio HB1186
      Selective TRPV4 agonist Tocris Bioscience 3745
      Selective TRPV4 agonist Hello Bio HB1186
      Selective TRPV4 agonist (EC<sub>50</sub> values are 0.77, 4.0 and 4.1 &micro;M for human, mouse and rat TRPV4 respectively). Displays selectivity for TRPV4 over TRPM8, TRPV1 and TRPV3. Also TRPM8 antagonist (IC<sub>50</sub> = 4.0 &micro;M). Hello Bio HB1186
      Selective TRPV4 agonist (EC50 values are 0.77, 4.0 and 4.1 ?M for hTRPV4, mTRPV4 and rTRPV4 respectively). Displays selectivity over other TRP channels (EC50 values are 0.77, >30, >30 and >100 ?M for TRPV4, TRPM8, TRPV3 and TRPV1 receptors respectively). Also antagonizes TRPM8 at relevant concentrations (IC50 = 4 ?M). Tocris Bioscience 3745
      Selective TRPV4 agonist (EC50 values are 0.77, 4.0 and 4.1 ?M for hTRPV4, mTRPV4 and rTRPV4 respectively). Displays selectivity over other TRP channels (EC50 values are 0.77, >30, >30 and >100 ?M for TRPV4, TRPM8, TRPV3 and TRPV1 receptors respectively). Also antagonizes TRPM8 at relevant concentrations (IC50 = 4 ?M). Tocris Bioscience 3745
      Selective TRPV4 agonist (EC50 values are 0.77, 4.0 and 4.1 muM for hTRPV4, mTRPV4 and rTRPV4 respectively). Displays selectivity over other TRP channels (EC50 values are 0.77, >30, >30 and >100 muM for TRPV4, TRPM8, TRPV3 and TRPV1 receptors respectively). Also antagonizes TRPM8 at relevant concentrations (IC50 = 4 muM). Tocris Bioscience 3745
      Transient Receptor Potential Channels Tocris Bioscience 3745
      TRPV Tocris Bioscience 3745

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 534.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.8±32.9 °C
Index of Refraction: 1.639
Molar Refractivity: 100.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 163.51
ACD/KOC (pH 5.5): 1222.76
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 222.74
ACD/KOC (pH 7.4): 1665.67
Polar Surface Area: 95 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 277.9±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-011  (Modified Grain method)
    Subcooled liquid VP: 8.09E-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):  54.52
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.981E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -11.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0055
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7154  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7198  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6428
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8878
 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):  1.08E-006 Pa (8.09E-009 mm Hg)
  Log Koa (Koawin est  ): 14.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78 
       Octanol/air (Koa) model:  27.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.2930 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.124E+005
      Log Koc:  5.051 

 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 = 1.458 (BCF = 28.69)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.38E+009  hours   (3.492E+008 days)
    Half-Life from Model Lake : 9.142E+010  hours   (3.809E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       5.24e-005       2.1          1000       
   Water     8.45            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  0.146           3.89e+004    0          
     Persistence Time: 5.83e+003 hr

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