ChemSpider 2D Image | 6-Methoxy-N,N'-dipropyl-1,3,5-triazine-2,4-diamine | C10H19N5O

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

  • Molecular FormulaC10H19N5O
  • Average mass225.291 Da
  • Monoisotopic mass225.158966 Da
  • ChemSpider ID3395984

More details:

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

1,3,5-Triazine-2,4-diamine, 6-methoxy-N2,N4-dipropyl- [ACD/Index Name]
6-Methoxy-N,N'-dipropyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-Methoxy-N,N'-dipropyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-Méthoxy-N,N'-dipropyl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
[6-methoxy-4-(propylamino)(1,3,5-triazin-2-yl)]propylamine
1,3,5-TRIAZINE-2,4-DIAMINE, 6-METHOXY-N,N'-DIPROPYL-
58457-97-9 [RN]

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

A0792/0037082 [DBID]
ZINC03085891 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 371.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 178.7±23.2 °C
Index of Refraction: 1.570
Molar Refractivity: 65.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 73.61
ACD/KOC (pH 5.5): 726.33
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.22
ACD/KOC (pH 7.4): 830.98
Polar Surface Area: 72 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 198.0±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000236 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):  21.72
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.716E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -6.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3142
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1274  (months      )
   Biowin4 (Primary Survey Model) :   3.3255  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2374
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2455
 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):  0.0315 Pa (0.000236 mm Hg)
  Log Koa (Koawin est  ): 10.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-005 
       Octanol/air (Koa) model:  0.00713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00343 
       Mackay model           :  0.00757 
       Octanol/air (Koa) model:  0.363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1781 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0055 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  222.8
      Log Koc:  2.348 

 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 = 1.840 (BCF = 69.15)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.034E+005  hours   (8476 days)
    Half-Life from Model Lake : 2.219E+006  hours   (9.247E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.019           10.2         1000       
   Water     9.24            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.35            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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