ChemSpider 2D Image | N-Ethyl-6-methoxy-N'-propyl-1,3,5-triazine-2,4-diamine | C9H17N5O

N-Ethyl-6-methoxy-N'-propyl-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC9H17N5O
  • Average mass211.264 Da
  • Monoisotopic mass211.143311 Da
  • ChemSpider ID1624104

More details:






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

1,3,5-Triazine-2,4-diamine, N2-ethyl-6-methoxy-N4-propyl- [ACD/Index Name]
N-Ethyl-6-methoxy-N'-propyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N-Ethyl-6-methoxy-N'-propyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-Éthyl-6-méthoxy-N'-propyl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
1,3,5-TRIAZINE-2,4-DIAMINE, N-ETHYL-6-METHOXY-N'-PROPYL-
2-N-ETHYL-6-METHOXY-4-N-PROPYL-1,3,5-TRIAZINE-2,4-DIAMINE
87824-84-8 [RN]
N-Ethyl-6-methoxy-N'-propyl-[1,3,5]triazine-2,4-diamine

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

BAS 01056869 [DBID]
MLS000528388 [DBID]
SMR000120963 [DBID]
ZINC02811475 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 359.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 171.0±23.2 °C
Index of Refraction: 1.579
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 45.40
ACD/KOC (pH 5.5): 511.80
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.69
ACD/KOC (pH 7.4): 594.01
Polar Surface Area: 72 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 181.5±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000464 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):  67.68
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.967E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -6.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3209
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1584  (months      )
   Biowin4 (Primary Survey Model) :   3.3458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2298
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2195
 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):  0.0619 Pa (0.000464 mm Hg)
  Log Koa (Koawin est  ): 10.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E-005 
       Octanol/air (Koa) model:  0.00305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00175 
       Mackay model           :  0.00386 
       Octanol/air (Koa) model:  0.196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0315 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  120.8
      Log Koc:  2.082 

 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 = 1.462 (BCF = 28.95)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.61E+005  hours   (1.088E+004 days)
    Half-Life from Model Lake : 2.848E+006  hours   (1.187E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.0153          11.7         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.432           1.3e+004     0          
     Persistence Time: 2.66e+003 hr




                    

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