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Search term: 1024448-59-6 (Found by approved synonym)

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...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Ion Channels Tocris Bioscience 3745
      Selective TRPV4 agonist 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 ?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

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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