ChemSpider 2D Image | {[4-(Dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy}acetonitrile | C8H11N5O2

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

  • Molecular FormulaC8H11N5O2
  • Average mass209.205 Da
  • Monoisotopic mass209.091278 Da
  • ChemSpider ID3418822

More details:

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

{[4-(Dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy}acetonitril [German] [ACD/IUPAC Name]
{[4-(Dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy}acetonitrile [ACD/IUPAC Name]
{[4-(Diméthylamino)-6-méthoxy-1,3,5-triazin-2-yl]oxy}acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]- [ACD/Index Name]
(4-Dimethylamino-6-methoxy-[1,3,5]triazin-2-yloxy)-acetonitrile
2-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]acetonitrile
2-[6-(dimethylamino)-4-methoxy-1,3,5-triazin-2-yloxy]ethanenitrile
682760-74-3 [RN]

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

A2995/0126239 [DBID]
ChemDiv2_005414 [DBID]
MLS000519558 [DBID]
SMR000129976 [DBID]
ZINC02601430 [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: 384.7±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.3±3.0 kJ/mol
    Flash Point: 186.4±28.4 °C
    Index of Refraction: 1.552
    Molar Refractivity: 52.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.86
    ACD/LogD (pH 5.5): -0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.73
    ACD/LogD (pH 7.4): -0.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.75
    Polar Surface Area: 84 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 165.0±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000197 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):  608.4
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4418e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.511E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -2.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0230
   Biowin2 (Non-Linear Model)     :   0.7739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0376  (months      )
   Biowin4 (Primary Survey Model) :   3.2894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6345
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1737
 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):  0.0263 Pa (0.000197 mm Hg)
  Log Koa (Koawin est  ): 4.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  7.13E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00411 
       Mackay model           :  0.00905 
       Octanol/air (Koa) model:  5.7E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6256 E-12 cm3/molecule-sec
      Half-Life =     2.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.372 (BCF = 2.358)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.04  hours
    Half-Life from Model Lake :      307.2  hours   (12.8 days)

 Removal In Wastewater Treatment:
    Total removal:               4.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                2.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.56            55.5         1000       
   Water     34.5            1.44e+003    1000       
   Soil      61.9            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 685 hr

    Click to predict properties on the Chemicalize site


    Advertisement