ChemSpider 2D Image | MRS2578 | C20H20N6S4

MRS2578

  • Molecular FormulaC20H20N6S4
  • Average mass472.673 Da
  • Monoisotopic mass472.063232 Da
  • ChemSpider ID17237997

More details:

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

1,1'-(1,4-Butandiyl)bis[3-(3-isothiocyanatophenyl)(thioharnstoff)] [German] [ACD/IUPAC Name]
1,1'-(1,4-Butanediyl)bis[3-(3-isothiocyanatophenyl)(thiourea)] [ACD/IUPAC Name]
1,1'-(1,4-Butanediyl)bis[3-(3-isothiocyanatophényl)(thiourée)] [French] [ACD/IUPAC Name]
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane
3-(3-ISOTHIOCYANATOPHENYL)-1-(4-{[(3-ISOTHIOCYANATOPHENYL)CARBAMOTHIOYL]AMINO}BUTYL)THIOUREA
711019-86-2 [RN]
MFCD07370141 [MDL number]
MRS 2578
MRS2578
Thiourea, N,N''-1,4-butanediylbis[N'-(3-isothiocyanatophenyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M0319_SIGMA [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2146
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1966]
      Potent, selective P2Y<sub>6</sub> receptor antagonist Hello Bio [HB1966]
      Potent, selective P2Y<sub>6</sub> receptor antagonist (IC<sub>50</sub> = 98 nM). Reduces monocyte IL-8 release. Shows antinociceptive actions. Hello Bio [HB1966]
      Purinergic P2Y Receptors Tocris Bioscience 2146
      Receptors & Transporters/G protein coupled receptors/Purinergic: P2Y/P2Y<sub>6</sub> Hello Bio [HB1966]
      Selective antagonist of P2Y6 nucleotide receptors; IC50 values are 37 and 98 nM at human and rat P2Y6 receptors respectively. Displays no activity at P2Y1, P2Y2, P2Y4 and P2Y11 receptors (IC50 > 10 ?M ). Inhibits agonist-induced cardiomyocyte contraction and UDP-induced phagocytosis. Tocris Bioscience 2146
      Selective antagonist of P2Y6 nucleotide receptors; IC50 values are 37 and 98 nM at human and rat P2Y6 receptors respectively. Displays no activity at P2Y1, P2Y2, P2Y4 and P2Y11 receptors (IC50 > 10 ?M). Inhibits agonist-induced cardiomyocyte contraction and UDP-induced phagocytosis. Tocris Bioscience 2146
      Selective antagonist of P2Y6 nucleotide receptors; IC50 values are 37 and 98 nM at human and rat P2Y6 receptors respectively. Displays no activity at P2Y1, P2Y2, P2Y4 and P2Y11 receptors (IC50 > 10 muM). Inhibits agonist-induced cardiomyocyte contraction and UDP-induced phagocytosis. Tocris Bioscience 2146
      Selective P2Y6 antagonist Tocris Bioscience 2146

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

Density: 1.3±0.1 g/cm3
Boiling Point: 652.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 348.5±34.3 °C
Index of Refraction: 1.687
Molar Refractivity: 137.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 12801.88
ACD/KOC (pH 5.5): 30309.10
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 12800.60
ACD/KOC (pH 7.4): 30306.08
Polar Surface Area: 201 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 360.3±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-014  (Modified Grain method)
    Subcooled liquid VP: 6.78E-012 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):  0.06104
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4537e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -12.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9428
   Biowin2 (Non-Linear Model)     :   0.8428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0462  (months      )
   Biowin4 (Primary Survey Model) :   3.5767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1774
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9591
 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):  9.04E-010 Pa (6.78E-012 mm Hg)
  Log Koa (Koawin est  ): 18.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E+003 
       Octanol/air (Koa) model:  3.48E+005 
   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 = 203.9010 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 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    :  1.449E+005
      Log Koc:  5.161 

 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 = 4.035 (BCF = 1.085e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.217E+010  hours   (2.174E+009 days)
    Half-Life from Model Lake : 5.691E+011  hours   (2.371E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.00742         1.26         1000       
   Water     2.34            1.44e+003    1000       
   Soil      41.7            2.88e+003    1000       
   Sediment  55.9            1.3e+004     0          
     Persistence Time: 4.59e+003 hr

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