ChemSpider 2D Image | N-Allyl-N'-(4-isopropylphenyl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine | C19H26N6O

N-Allyl-N'-(4-isopropylphenyl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC19H26N6O
  • Average mass354.449 Da
  • Monoisotopic mass354.216797 Da
  • ChemSpider ID3779620

More details:

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

1,3,5-Triazine-2,4-diamine, N2-[4-(1-methylethyl)phenyl]-6-(4-morpholinyl)-N4-2-propen-1-yl- [ACD/Index Name]
N-Allyl-N'-(4-isopropylphenyl)-6-(4-morpholinyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N-Allyl-N'-(4-isopropylphenyl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-Allyl-N'-(4-isopropylphényl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
N-Allyl-N'-(4-isopropylphenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine
[4-(methylethyl)phenyl][4-morpholin-4-yl-6-(prop-2-enylamino)(1,3,5-triazin-2-yl)]amine
6-(morpholin-4-yl)-N-[4-(propan-2-yl)phenyl]-N'-(prop-2-en-1-yl)-1,3,5-triazine-2,4-diamine
6-MORPHOLIN-4-YL-4-N-(4-PROPAN-2-YLPHENYL)-2-N-PROP-2-ENYL-1,3,5-TRIAZINE-2,4-DIAMINE
N-Allyl-N'-(4-isopropyl-phenyl)-6-morpholin-4-yl-[1,3,5]triazine-2,4-diamine

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

A2137/0089750 [DBID]
ZINC04498904 [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: 541.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.0±32.9 °C
Index of Refraction: 1.624
Molar Refractivity: 104.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 12.68
ACD/KOC (pH 5.5): 118.52
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 93.48
ACD/KOC (pH 7.4): 874.03
Polar Surface Area: 75 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 296.1±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-009  (Modified Grain method)
    Subcooled liquid VP: 1.15E-007 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):  0.1451
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.111E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -11.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3771
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5618  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6958  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4535
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4268
 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):  1.53E-005 Pa (1.15E-007 mm Hg)
  Log Koa (Koawin est  ): 16.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  8.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.876 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.0993 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.638 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.53E+004
      Log Koc:  4.185 

 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 = 3.131 (BCF = 1351)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.124E+009  hours   (2.552E+008 days)
    Half-Life from Model Lake : 6.681E+010  hours   (2.784E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       2.59e-006       0.855        1000       
   Water     2.18            4.32e+003    1000       
   Soil      73.6            8.64e+003    1000       
   Sediment  24.2            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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