ChemSpider 2D Image | {[4-Chloro-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}acetonitrile | C9H10ClN5O2

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

  • Molecular FormulaC9H10ClN5O2
  • Average mass255.661 Da
  • Monoisotopic mass255.052307 Da
  • ChemSpider ID2331050

More details:

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

{[4-Chlor-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}acetonitril [German] [ACD/IUPAC Name]
{[4-Chloro-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}acetonitrile [ACD/IUPAC Name]
{[4-Chloro-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-[[4-chloro-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy]- [ACD/Index Name]
((4-Chloro-6-(4-morpholinyl)-1,3,5-triazin-2-yl)oxy)acetonitrile
137522-76-0 [RN]
2-Morpholino-4-chloro-6-cyanomethoxy-s-triazine
Acetonitrile, ((4-chloro-6-(4-morpholinyl)-1,3,5-triazin-2-yl)oxy)-

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

BRN 5442952 [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: 499.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 256.1±31.5 °C
Index of Refraction: 1.570
Molar Refractivity: 58.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.08
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.74
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.74
Polar Surface Area: 84 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 68.5±3.0 dyne/cm
Molar Volume: 178.3±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-007  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  1402
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4455e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.759E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -4.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3392
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7778  (months      )
   Biowin4 (Primary Survey Model) :   2.9702  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3864
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2526
 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):  0.00235 Pa (1.76E-005 mm Hg)
  Log Koa (Koawin est  ): 5.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  1.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0441 
       Mackay model           :  0.0928 
       Octanol/air (Koa) model:  1.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.9636 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0685 (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 = -0.181 (BCF = 0.6593)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1830  hours   (76.25 days)
    Half-Life from Model Lake :  2.01E+004  hours   (837.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.23            3.38         1000       
   Water     50.4            1.44e+003    1000       
   Soil      49.3            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 735 hr

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