ChemSpider 2D Image | {[4-(Ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]oxy}acetonitrile | C10H16N6O

{[4-(Ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]oxy}acetonitrile

  • Molecular FormulaC10H16N6O
  • Average mass236.274 Da
  • Monoisotopic mass236.138565 Da
  • ChemSpider ID1441510

More details:

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

{[4-(Ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]oxy}acetonitril [German] [ACD/IUPAC Name]
{[4-(Ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]oxy}acetonitrile [ACD/IUPAC Name]
{[4-(Éthylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]oxy}acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-[[4-(ethylamino)-6-[(1-methylethyl)amino]-1,3,5-triazin-2-yl]oxy]- [ACD/Index Name]
(4-Ethylamino-6-isopropylamino-[1,3,5]triazin-2-yloxy)-acetonitrile
{[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy}acetonitrile
2-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile
33949-43-8 [RN]
AC1LXVGA
AGN-PC-0K9R5M
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00386071 [DBID]
ZINC02227578 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 427.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 212.4±29.3 °C
    Index of Refraction: 1.591
    Molar Refractivity: 64.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 21.87
    ACD/KOC (pH 5.5): 315.66
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 22.14
    ACD/KOC (pH 7.4): 319.50
    Polar Surface Area: 96 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 191.8±3.0 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):  379.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-006  (Modified Grain method)
    Subcooled liquid VP: 2.67E-005 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):  213.8
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1555.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.774E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -6.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6160
   Biowin2 (Non-Linear Model)     :   0.0477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0208  (months      )
   Biowin4 (Primary Survey Model) :   3.2445  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1269
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0276
 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):  0.00356 Pa (2.67E-005 mm Hg)
  Log Koa (Koawin est  ): 8.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000843 
       Octanol/air (Koa) model:  9.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0295 
       Mackay model           :  0.0632 
       Octanol/air (Koa) model:  0.0079 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6608 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.478 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.28
      Log Koc:  1.815 

 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 = 0.652 (BCF = 4.487)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.008E+005  hours   (4199 days)
    Half-Life from Model Lake :   1.1E+006  hours   (4.582E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.0518          8.96         1000       
   Water     20.8            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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