ChemSpider 2D Image | N-[5-(2-Methoxyethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-1,3-benzothiazol-2-amine | C13H17N5OS

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

  • Molecular FormulaC13H17N5OS
  • Average mass291.372 Da
  • Monoisotopic mass291.115387 Da
  • ChemSpider ID578758

More details:

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

2-Benzothiazolamine, N-[1,4,5,6-tetrahydro-5-(2-methoxyethyl)-1,3,5-triazin-2-yl]- [ACD/Index Name]
N-[5-(2-Methoxyethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
N-[5-(2-Methoxyethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
N-[5-(2-Méthoxyéthyl)-1,4,5,6-tétrahydro-1,3,5-triazin-2-yl]-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
810628-02-5 [RN]
benzothiazol-2-yl[3-(2-methoxyethyl)(1,2-dihydro-4H-1,3,5-triazin-6-yl)]amine
Benzothiazol-2-yl-[5-(2-methoxy-ethyl)-1,4,5,6-tetrahydro-[1,3,5]triazin-2-yl]-amine
N-[3-(2-methoxyethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzothiazol-2-amine

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

BAS 09914843 [DBID]
MLS000042280 [DBID]
SMR000046304 [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: 430.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.9±31.5 °C
    Index of Refraction: 1.704
    Molar Refractivity: 80.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.97
    ACD/LogD (pH 5.5): -1.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.92
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 90 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 56.9±7.0 dyne/cm
    Molar Volume: 206.2±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-010  (Modified Grain method)
    Subcooled liquid VP: 1.37E-008 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):  1353
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.372E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -13.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1775
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1569  (months      )
   Biowin4 (Primary Survey Model) :   3.0212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2242
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4232
 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):  1.83E-006 Pa (1.37E-008 mm Hg)
  Log Koa (Koawin est  ): 14.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64 
       Octanol/air (Koa) model:  81.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 409.8503 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.790 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7081
      Log Koc:  3.850 

 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 = 0.209 (BCF = 1.617)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.004E+011  hours   (3.751E+010 days)
    Half-Life from Model Lake : 9.822E+012  hours   (4.093E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.06e-006       0.626        1000       
   Water     40.7            1.44e+003    1000       
   Soil      59.2            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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