ChemSpider 2D Image | 6-Methoxy-N,N,N',N'-tetramethyl-1,3,5-triazine-2,4-diamine | C8H15N5O

6-Methoxy-N,N,N',N'-tetramethyl-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC8H15N5O
  • Average mass197.238 Da
  • Monoisotopic mass197.127655 Da
  • ChemSpider ID669274

More details:






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

[1,3,5]Triazine-2,4-diamine, 6-methoxy-N,N,N',N'-tetramethyl-
1,3,5-Triazine-2,4-diamine, 6-methoxy-N2,N2,N4,N4-tetramethyl- [ACD/Index Name]
6-Methoxy-N,N,N',N'-tetramethyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-Methoxy-N,N,N',N'-tetramethyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-Méthoxy-N,N,N',N'-tétraméthyl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]

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

ZINC00240849 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 319.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 147.2±23.2 °C
Index of Refraction: 1.574
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.01
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.08
ACD/KOC (pH 5.5): 73.17
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.80
ACD/KOC (pH 7.4): 90.48
Polar Surface Area: 54 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 169.1±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000804  (Modified Grain method)
    Subcooled liquid VP: 0.00385 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):  168.3
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1850.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -4.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3846
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9497  (months      )
   Biowin4 (Primary Survey Model) :   3.0068  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2698
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6117
 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):  0.513 Pa (0.00385 mm Hg)
  Log Koa (Koawin est  ): 7.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84E-006 
       Octanol/air (Koa) model:  7.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000211 
       Mackay model           :  0.000467 
       Octanol/air (Koa) model:  0.000569 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2371 E-12 cm3/molecule-sec
      Half-Life =     1.715 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.06
      Log Koc:  1.432 

 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 = 1.170 (BCF = 14.79)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1409  hours   (58.73 days)
    Half-Life from Model Lake : 1.549E+004  hours   (645.6 days)

 Removal In Wastewater Treatment:
    Total removal:               4.57  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.668           41.2         1000       
   Water     16.2            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  0.281           1.3e+004     0          
     Persistence Time: 1.61e+003 hr




                    

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