ChemSpider 2D Image | [5-(Tetrahydro-2-furanylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]cyanamide | C9H15N5O

[5-(Tetrahydro-2-furanylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]cyanamide

  • Molecular FormulaC9H15N5O
  • Average mass209.248 Da
  • Monoisotopic mass209.127655 Da
  • ChemSpider ID4997334

More details:

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

[5-(Tetrahydro-2-furanylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]cyanamid [German] [ACD/IUPAC Name]
[5-(Tetrahydro-2-furanylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]cyanamide [ACD/IUPAC Name]
[5-(Tétrahydro-2-furanylméthyl)-1,4,5,6-tétrahydro-1,3,5-triazin-2-yl]cyanamide [French] [ACD/IUPAC Name]
Cyanamide, N-[1,4,5,6-tetrahydro-5-[(tetrahydro-2-furanyl)methyl]-1,3,5-triazin-2-yl]- [ACD/Index Name]
[3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide
[5-(tetrahydrofuran-2-ylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]cyanamide
5-(Tetrahydro-furan-2-ylmethyl)-1,4,5,6-tetrahydro-[1,3,5]triazin-2-yl-cyanamide
879618-12-9 [RN]
amino[3-(oxolan-2-ylmethyl)(1,2-dihydro-4H-1,3,5-triazin-6-yl)]carbonitrile

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

ASN 13558359 [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: 336.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.9±3.0 kJ/mol
    Flash Point: 157.2±30.7 °C
    Index of Refraction: 1.667
    Molar Refractivity: 55.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.83
    ACD/LogD (pH 5.5): -0.72
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.49
    ACD/LogD (pH 7.4): -0.69
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.98
    Polar Surface Area: 73 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 59.0±7.0 dyne/cm
    Molar Volume: 148.7±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) =  -2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-008  (Modified Grain method)
    Subcooled liquid VP: 1.23E-006 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):  1e+006
       log Kow used: -2.17 (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 :   2.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.040E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.17  (KowWin est)
  Log Kaw used:  -8.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0953
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2481  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1667
   Biowin6 (MITI Non-Linear Model):   0.0484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0306
 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):  0.000164 Pa (1.23E-006 mm Hg)
  Log Koa (Koawin est  ): 6.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  1.49E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.398 
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  0.000119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.5729 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.53
      Log Koc:  1.816 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.114E+007  hours   (1.297E+006 days)
    Half-Life from Model Lake : 3.397E+008  hours   (1.415E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000711        1.03         1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 967 hr

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