ChemSpider 2D Image | 5-(2-Furylmethyl)-1-(3-methylphenyl)-1,3,5-triazinane-2-thione | C15H17N3OS

5-(2-Furylmethyl)-1-(3-methylphenyl)-1,3,5-triazinane-2-thione

  • Molecular FormulaC15H17N3OS
  • Average mass287.380 Da
  • Monoisotopic mass287.109222 Da
  • ChemSpider ID657214

More details:

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

1,3,5-Triazine-2(1H)-thione, 5-(2-furanylmethyl)tetrahydro-1-(3-methylphenyl)- [ACD/Index Name]
5-(2-Furylmethyl)-1-(3-methylphenyl)-1,3,5-triazinan-2-thion [German] [ACD/IUPAC Name]
5-(2-Furylmethyl)-1-(3-methylphenyl)-1,3,5-triazinane-2-thione [ACD/IUPAC Name]
5-(2-Furylméthyl)-1-(3-méthylphényl)-1,3,5-triazinane-2-thione [French] [ACD/IUPAC Name]
5-(furan-2-ylmethyl)-1-(3-methylphenyl)-1,3,5-triazinane-2-thione
5-(2-furylmethyl)-1-(3-methylphenyl)-1,3,5-triazaperhydroine-2-thione
5-Furan-2-ylmethyl-1-m-tolyl-[1,3,5]triazinane-2-thione
678191-23-6 [RN]

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

ChemDiv3_005032 [DBID]
MLS000589740 [DBID]
SMR000219594 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 409.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 201.1±31.5 °C
    Index of Refraction: 1.680
    Molar Refractivity: 83.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 11.69
    ACD/KOC (pH 5.5): 202.15
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.71
    ACD/KOC (pH 7.4): 202.57
    Polar Surface Area: 64 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 65.6±5.0 dyne/cm
    Molar Volume: 221.1±5.0 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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-008  (Modified Grain method)
    Subcooled liquid VP: 5.6E-007 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):  38.91
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.069E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -3.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.4933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1802  (months      )
   Biowin4 (Primary Survey Model) :   3.2820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0183
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0938
 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):  7.47E-005 Pa (5.6E-007 mm Hg)
  Log Koa (Koawin est  ): 7.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0402 
       Octanol/air (Koa) model:  1.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.592 
       Mackay model           :  0.763 
       Octanol/air (Koa) model:  0.0013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 499.3855 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.421 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.677 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1967
      Log Koc:  3.294 

 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 = 2.528 (BCF = 337.3)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      174.6  hours   (7.277 days)
    Half-Life from Model Lake :       2047  hours   (85.31 days)

 Removal In Wastewater Treatment:
    Total removal:              39.56  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.98  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0147          0.514        1000       
   Water     12.5            1.44e+003    1000       
   Soil      81.5            2.88e+003    1000       
   Sediment  5.95            1.3e+004     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


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