ChemSpider 2D Image | [4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl][(2-chloroethoxy)methyl]cyanamide | C11H18ClN7O

[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl][(2-chloroethoxy)methyl]cyanamide

  • Molecular FormulaC11H18ClN7O
  • Average mass299.760 Da
  • Monoisotopic mass299.126129 Da
  • ChemSpider ID1454751

More details:

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

[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl][(2-chlorethoxy)methyl]cyanamid [German] [ACD/IUPAC Name]
[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl][(2-chloroethoxy)methyl]cyanamide [ACD/IUPAC Name]
[4,6-Bis(diméthylamino)-1,3,5-triazin-2-yl][(2-chloroéthoxy)méthyl]cyanamide [French] [ACD/IUPAC Name]
Cyanamide, N-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-N-[(2-chloroethoxy)methyl]- [ACD/Index Name]
[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide
134220-87-4 [RN]
AC1LYUGE
AGN-PC-0K9ZHP
AKOS022110416
MCULE-4537984875
More...

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

ZINC02257378 [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: 452.7±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 227.6±30.4 °C
    Index of Refraction: 1.614
    Molar Refractivity: 79.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: -1.22
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 6.07
    ACD/KOC (pH 5.5): 126.36
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 6.08
    ACD/KOC (pH 7.4): 126.73
    Polar Surface Area: 81 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 63.6±3.0 dyne/cm
    Molar Volume: 227.2±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-008  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  20.38
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.533E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -6.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2549
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5994  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6714  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0801
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9041
 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):  0.000377 Pa (2.83E-006 mm Hg)
  Log Koa (Koawin est  ): 9.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00795 
       Octanol/air (Koa) model:  0.00132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.223 
       Mackay model           :  0.389 
       Octanol/air (Koa) model:  0.0958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2493 E-12 cm3/molecule-sec
      Half-Life =     0.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.08
      Log Koc:  1.533 

 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 = 1.488 (BCF = 30.74)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.229E+005  hours   (5120 days)
    Half-Life from Model Lake : 1.341E+006  hours   (5.586E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.0182          14.9         1000       
   Water     5.89            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.33            3.89e+004    0          
     Persistence Time: 6.5e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement