ChemSpider 2D Image | N~2~,N~2~,N~4~,N~4~-Tetramethyl-N~6~-phenyl-1,3,5-triazine-2,4,6-triamine | C13H18N6

N2,N2,N4,N4-Tetramethyl-N6-phenyl-1,3,5-triazine-2,4,6-triamine

  • Molecular FormulaC13H18N6
  • Average mass258.322 Da
  • Monoisotopic mass258.159302 Da
  • ChemSpider ID930065

More details:






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

1,3,5-Triazine-2,4,6-triamine, N2,N2,N4,N4-tetramethyl-N6-phenyl- [ACD/Index Name]
N2,N2,N4,N4-Tetramethyl-N6-phenyl-1,3,5-triazin-2,4,6-triamin [German] [ACD/IUPAC Name]
N2,N2,N4,N4-Tetramethyl-N6-phenyl-1,3,5-triazine-2,4,6-triamine [ACD/IUPAC Name]
N2,N2,N4,N4-Tétraméthyl-N6-phényl-1,3,5-triazine-2,4,6-triamine [French] [ACD/IUPAC Name]
1,3,5-TRIAZINE-2,4,6-TRIAMINE, N,N,N',N'-TETRAMETHYL-N''-PHENYL-
63914-41-0 [RN]
N,N,N',N'-Tetramethyl-N''-phenyl-[1,3,5]triazine-2,4,6-triamine
N2,N2,N4,N4-tetramethyl-N6-phenyl-1,3,5-triazine-2,4,6-triamine

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

BAS 07769561 [DBID]
MLS000523458 [DBID]
SMR000122531 [DBID]
ZINC00810534 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 427.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.1±24.0 °C
Index of Refraction: 1.666
Molar Refractivity: 78.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 10.27
ACD/KOC (pH 5.5): 136.71
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.69
ACD/KOC (pH 7.4): 382.13
Polar Surface Area: 57 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 211.1±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-006  (Modified Grain method)
    Subcooled liquid VP: 2.89E-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):  7.801
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.335 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.839E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -8.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1179
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7599  (months      )
   Biowin4 (Primary Survey Model) :   2.7380  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2242
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2470
 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):  0.00385 Pa (2.89E-005 mm Hg)
  Log Koa (Koawin est  ): 12.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000779 
       Octanol/air (Koa) model:  0.298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0274 
       Mackay model           :  0.0586 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.2736 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.043 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2595
      Log Koc:  3.414 

 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 = 2.077 (BCF = 119.5)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.46E+006  hours   (1.858E+005 days)
    Half-Life from Model Lake : 4.865E+007  hours   (2.027E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.000994        1.69         1000       
   Water     8.57            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.7             1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement