ChemSpider 2D Image | 5,5'-[(2E)-2-Butene-1,4-diyldisulfanediyl]bis(1-phenyl-1H-tetrazole) | C18H16N8S2

5,5'-[(2E)-2-Butene-1,4-diyldisulfanediyl]bis(1-phenyl-1H-tetrazole)

  • Molecular FormulaC18H16N8S2
  • Average mass408.503 Da
  • Monoisotopic mass408.093933 Da
  • ChemSpider ID1700196

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Tetrazole, 5,5'-[(2E)-2-butene-1,4-diylbis(thio)]bis[1-phenyl- [ACD/Index Name]
5,5'-[(2E)-2-Buten-1,4-diyldisulfandiyl]bis(1-phenyl-1H-tetrazol) [German] [ACD/IUPAC Name]
5,5'-[(2E)-2-Butene-1,4-diyldisulfanediyl]bis(1-phenyl-1H-tetrazole) [ACD/IUPAC Name]
5,5'-[(2E)-2-Butène-1,4-diyldisulfanediyl]bis(1-phényl-1H-tétrazole) [French] [ACD/IUPAC Name]
5,5'-[(2E)-But-2-ene-1,4-diyldisulfanediyl]bis(1-phenyl-1H-tetrazole)
1,4-bis(1-phenyl-1H-tetrazol-5-ylthio)but-2-ene
1-PHENYL-5-[(E)-4-(1-PHENYLTETRAZOL-5-YL)SULFANYLBUT-2-ENYL]SULFANYLTETRAZOLE
5,5'-[(2E)-but-2-ene-1,4-diylbis(thio)]bis(1-phenyl-1H-tetrazole)
5,5'-[2-butene-1,4-diylbis(thio)]bis(1-phenyl-1H-tetrazole)
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL511207/

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

BAS 01218912 [DBID]
MLS000111765 [DBID]
SMR000107686 [DBID]
ZINC02969070 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 637.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.1±34.3 °C
Index of Refraction: 1.752
Molar Refractivity: 117.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 216.98
ACD/KOC (pH 5.5): 1636.87
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 216.98
ACD/KOC (pH 7.4): 1636.89
Polar Surface Area: 138 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 65.3±7.0 dyne/cm
Molar Volume: 287.0±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-013  (Modified Grain method)
    Subcooled liquid VP: 1.98E-010 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):  6.418
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.653E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -17.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8092
   Biowin2 (Non-Linear Model)     :   0.6913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3405  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3098
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2231
 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):  2.64E-008 Pa (1.98E-010 mm Hg)
  Log Koa (Koawin est  ): 20.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  114 
       Octanol/air (Koa) model:  6.03E+007 
   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 =  79.0345 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  86.6345 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.624 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.482 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.054E+008
      Log Koc:  8.023 

 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 = 1.668 (BCF = 46.52)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.011E+016  hours   (4.214E+014 days)
    Half-Life from Model Lake : 1.103E+017  hours   (4.597E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       6.82e-009       1.28         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.335           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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