ChemSpider 2D Image | 2-(Allylsulfanyl)-N-[(5-phenyl-1H-tetrazol-1-yl)methyl]-1,3-benzothiazol-6-amine | C18H16N6S2

2-(Allylsulfanyl)-N-[(5-phenyl-1H-tetrazol-1-yl)methyl]-1,3-benzothiazol-6-amine

  • Molecular FormulaC18H16N6S2
  • Average mass380.490 Da
  • Monoisotopic mass380.087799 Da
  • ChemSpider ID49579

More details:

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

2-(Allylsulfanyl)-N-[(5-phenyl-1H-tetrazol-1-yl)methyl]-1,3-benzothiazol-6-amin [German] [ACD/IUPAC Name]
2-(Allylsulfanyl)-N-[(5-phenyl-1H-tetrazol-1-yl)methyl]-1,3-benzothiazol-6-amine [ACD/IUPAC Name]
2-(Allylsulfanyl)-N-[(5-phényl-1H-tétrazol-1-yl)méthyl]-1,3-benzothiazol-6-amine [French] [ACD/IUPAC Name]
6-Benzothiazolamine, N-[(5-phenyl-1H-tetrazol-1-yl)methyl]-2-(2-propen-1-ylthio)- [ACD/Index Name]
2-(Allylthio)-N-((5-phenyl-1H-tetrazol-1-yl)methyl)benzo[d]thiazol-6-amine
6-BENZOTHIAZOLAMINE, N-((5-PHENYL-1H-TETRAZOL-1-YL)METHYL)-2-(2-PROPEN YLTHIO)-
6-Benzothiazolamine, N-((5-phenyl-1H-tetrazol-1-yl)methyl)-2-(2-propenylthio)-
82746-87-0 [RN]
N-((5-PHENYL-1H-TETRAZOL-1-YL)METHYL)-2-(2-ALLYLTHIO)-6-BENZOTHIAZOLAMINE
N-((5-Phenyl-1H-tetrazol-1-yl)methyl)-2-(2-propenylthio)-6-benzothiazolamine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 624.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.2±34.3 °C
Index of Refraction: 1.747
Molar Refractivity: 110.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.71
ACD/KOC (pH 5.5): 1662.33
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 221.73
ACD/KOC (pH 7.4): 1662.44
Polar Surface Area: 122 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 60.3±7.0 dyne/cm
Molar Volume: 270.7±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-012  (Modified Grain method)
    Subcooled liquid VP: 8.83E-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):  3.419
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.135E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -14.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4607
   Biowin2 (Non-Linear Model)     :   0.0757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2454  (months      )
   Biowin4 (Primary Survey Model) :   3.1953  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3944
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1556
 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):  1.18E-007 Pa (8.83E-010 mm Hg)
  Log Koa (Koawin est  ): 17.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.5 
       Octanol/air (Koa) model:  1.58E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.2233 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.993 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.097E+007
      Log Koc:  7.322 

 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 = 2.070 (BCF = 117.6)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.563E+012  hours   (3.151E+011 days)
    Half-Life from Model Lake : 8.251E+013  hours   (3.438E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       1.16e-006       1.83         1000       
   Water     9.03            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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