N-[5-(1,3-Benzodioxol-5-ylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-8-methoxy-4-methyl-2-quinazolinamine

Molecular FormulaC₂₁H₂₂N₆O₃
Average mass406.438 Da
Monoisotopic mass406.175354 Da
ChemSpider ID11755409

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Names and Synonyms

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

1,3,5-triazin-2-amine, 5-(1,3-benzodioxol-5-ylmethyl)-1,4,5,6-tetrahydro-N-[(2Z)-8-methoxy-4-methyl-2(1H)-quinazolinylidene]-

2-Quinazolinamine, N-[5-(1,3-benzodioxol-5-ylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-8-methoxy-4-methyl- [ACD/Index Name]

2-quinazolinamine, N-[5-(1,3-benzodioxol-5-ylmethyl)tetrahydro-1,3,5-triazin-2(1H)-ylidene]-8-methoxy-4-methyl-

N-[5-(1,3-Benzodioxol-5-ylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-8-methoxy-4-methyl-2-chinazolinamin [German] [ACD/IUPAC Name]

N-[5-(1,3-Benzodioxol-5-ylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-8-methoxy-4-methyl-2-quinazolinamine [ACD/IUPAC Name]

N-[5-(1,3-Benzodioxol-5-ylméthyl)-1,4,5,6-tétrahydro-1,3,5-triazin-2-yl]-8-méthoxy-4-méthyl-2-quinazolinamine [French] [ACD/IUPAC Name]

(5-Benzo[1,3]dioxol-5-ylmethyl-[1,3,5]triazinan-2-ylidene)-(8-methoxy-4-methyl-quinazolin-2-yl)-amine

(5-Benzo[1,3]dioxol-5-ylmethyl-1,4,5,6-tetrahydro-[1,3,5]triazin-2-yl)-(8-methoxy-4-methyl-quinazolin-2-yl)-amine

2-{[5-(2H-benzo[d]1,3-dioxolan-5-ylmethyl)(1,3,5-triazaperhydroin-2-ylidene)]azamethyl}-8-methoxy-4-methylquinazoline

5-(1,3-benzodioxol-5-ylmethyl)-N-[(2Z)-8-methoxy-4-methylquinazolin-2(1H)-ylidene]-1,4,5,6-tetrahydro-1,3,5-triazin-2-amine

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.5±0.1 g/cm³
Boiling Point:	610.3±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization:	90.6±3.0 kJ/mol
Flash Point:	322.9±34.3 °C
Index of Refraction:	1.712
Molar Refractivity:	109.6±0.5 cm³
#H bond acceptors:	9
#H bond donors:	2
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	1.48
ACD/LogD (pH 5.5):	0.29
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	6.72
ACD/LogD (pH 7.4):	1.63
ACD/BCF (pH 7.4):	9.03
ACD/KOC (pH 7.4):	146.10
Polar Surface Area:	93 Å²
Polarizability:	43.5±0.5 10^-24cm³
Surface Tension:	56.2±7.0 dyne/cm
Molar Volume:	279.9±7.0 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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-015  (Modified Grain method)
    Subcooled liquid VP: 5.76E-012 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):  579.7
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2808.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.312E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -13.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5654
   Biowin2 (Non-Linear Model)     :   0.6057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6620  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0278  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0592
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3738
 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):  7.68E-010 Pa (5.76E-012 mm Hg)
  Log Koa (Koawin est  ): 14.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E+003 
       Octanol/air (Koa) model:  32.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 342.6877 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.473 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.744E+005
      Log Koc:  5.438 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     1E+012  hours   (4.168E+010 days)
    Half-Life from Model Lake : 1.091E+013  hours   (4.547E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00279         0.749        1000       
   Water     49.9            4.32e+003    1000       
   Soil      50              8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.55e+003 hr

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N-[5-(1,3-Benzodioxol-5-ylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-8-methoxy-4-methyl-2-quinazolinamine

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