ChemSpider 2D Image | N-(2-Furylmethyl)-N'-(3-methylphenyl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine | C19H22N6O2

N-(2-Furylmethyl)-N'-(3-methylphenyl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC19H22N6O2
  • Average mass366.417 Da
  • Monoisotopic mass366.180420 Da
  • ChemSpider ID566097

More details:

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

1,3,5-Triazine-2,4-diamine, N2-(2-furanylmethyl)-N4-(3-methylphenyl)-6-(4-morpholinyl)- [ACD/Index Name]
N-(2-Furylmethyl)-N'-(3-methylphenyl)-6-(4-morpholinyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-N'-(3-methylphenyl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-(2-Furylméthyl)-N'-(3-méthylphényl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
N4-(2-furanylmethyl)-N2-(3-methylphenyl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine
(2-furylmethyl){4-[(3-methylphenyl)amino]-6-morpholin-4-yl(1,3,5-triazin-2-yl)}amine
2-N-(FURAN-2-YLMETHYL)-4-N-(3-METHYLPHENYL)-6-MORPHOLIN-4-YL-1,3,5-TRIAZINE-2,4-DIAMINE
N-Furan-2-ylmethyl-6-morpholin-4-yl-N'-m-tolyl-[1,3,5]triazine-2,4-diamine

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

BAS 01849703 [DBID]
ChemDiv1_005700 [DBID]
MLS000026778 [DBID]
SMR000010803 [DBID]
ZINC00867369 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 590.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 311.0±32.9 °C
Index of Refraction: 1.663
Molar Refractivity: 102.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 18.59
ACD/KOC (pH 5.5): 222.24
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.24
ACD/KOC (pH 7.4): 504.95
Polar Surface Area: 88 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 69.6±3.0 dyne/cm
Molar Volume: 277.7±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-010  (Modified Grain method)
    Subcooled liquid VP: 2.62E-008 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):  0.8382
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.513E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -12.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3828
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5353  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6785  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5377
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6571
 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):  3.49E-006 Pa (2.62E-008 mm Hg)
  Log Koa (Koawin est  ): 17.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  2.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.6412 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.151 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.217E+004
      Log Koc:  4.507 

 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 = 2.378 (BCF = 239)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.785E+011  hours   (7.436E+009 days)
    Half-Life from Model Lake : 1.947E+012  hours   (8.112E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       4.88e-007       0.905        1000       
   Water     3.67            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.48            3.89e+004    0          
     Persistence Time: 8.48e+003 hr

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