ChemSpider 2D Image | N-[5-(2-Furylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-1,3-benzothiazol-2-amine | C15H15N5OS

N-[5-(2-Furylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-1,3-benzothiazol-2-amine

  • Molecular FormulaC15H15N5OS
  • Average mass313.378 Da
  • Monoisotopic mass313.099731 Da
  • ChemSpider ID579571

More details:

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

1,3,5-triazin-2-amine, N-[(2Z)-2(3H)-benzothiazolylidene]-5-(2-furanylmethyl)-1,4,5,6-tetrahydro-
2-Benzothiazolamine, N-[5-(2-furanylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]- [ACD/Index Name]
N-[(2Z)-1,3-Benzothiazol-2(3H)-ylidene]-5-(2-furylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-amine
N-[5-(2-Furylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
N-[5-(2-Furylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
N-[5-(2-Furylméthyl)-1,4,5,6-tétrahydro-1,3,5-triazin-2-yl]-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
(3H-Benzothiazol-2-ylidene)-(5-furan-2-ylmethyl-1,4,5,6-tetrahydro-[1,3,5]triazin-2-yl)-amine
810633-93-3 [RN]
benzothiazol-2-yl[3-(2-furylmethyl)(1,2-dihydro-4H-1,3,5-triazin-6-yl)]amine
N-[(2Z)-1,3-benzothiazol-2(3H)-ylidene]-5-(furan-2-ylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000084227 [DBID]
SMR000047345 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 464.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.9±31.5 °C
    Index of Refraction: 1.762
    Molar Refractivity: 86.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): -0.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.77
    ACD/LogD (pH 7.4): -0.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.13
    Polar Surface Area: 94 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 64.1±7.0 dyne/cm
    Molar Volume: 210.7±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-011  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  70.52
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.829E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -12.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1593
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1169  (months      )
   Biowin4 (Primary Survey Model) :   2.9992  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4214
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4320
 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):  3.37E-007 Pa (2.53E-009 mm Hg)
  Log Koa (Koawin est  ): 15.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89 
       Octanol/air (Koa) model:  355 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 480.9337 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.013 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.524E+005
      Log Koc:  5.655 

 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 = 1.250 (BCF = 17.77)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.809E+011  hours   (7.537E+009 days)
    Half-Life from Model Lake : 1.973E+012  hours   (8.222E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       1.77e-005       0.534        1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

    Click to predict properties on the Chemicalize site


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