ChemSpider 2D Image | N~6~-(2,5-Dimethoxybenzyl)-N~6~-methyl-2,4,6-quinazolinetriamine | C18H21N5O2

N6-(2,5-Dimethoxybenzyl)-N6-methyl-2,4,6-quinazolinetriamine

  • Molecular FormulaC18H21N5O2
  • Average mass339.392 Da
  • Monoisotopic mass339.169525 Da
  • ChemSpider ID394233

More details:






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

2,4,6-Quinazolinetriamine, N6-[(2,5-dimethoxyphenyl)methyl]-N6-methyl- [ACD/Index Name]
2,4-Diamino-6-[N-(2',5'-dimethoxybenzyl)-N-methylamino]quinazoline
N6-(2,5-Dimethoxybenzyl)-N6-methyl-2,4,6-chinazolintriamin [German] [ACD/IUPAC Name]
N6-(2,5-Dimethoxybenzyl)-N6-methyl-2,4,6-quinazolinetriamine [ACD/IUPAC Name]
N6-(2,5-Diméthoxybenzyl)-N6-méthyl-2,4,6-quinazolinetriamine [French] [ACD/IUPAC Name]
6-N-[(2,5-dimethoxyphenyl)methyl]-6-N-methylquinazoline-2,4,6-triamine
CHEMBL325434
COG
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL325434/
N6-[(2,5-dimethoxyphenyl)methyl]-N6-methylquinazoline-2,4,6-triamine

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

AIDS031045 [DBID]
AIDS-031045 [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: 635.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 338.3±34.3 °C
Index of Refraction: 1.699
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.44
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 4.09
ACD/KOC (pH 7.4): 46.71
Polar Surface Area: 100 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 261.3±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-011  (Modified Grain method)
    Subcooled liquid VP: 8.86E-009 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):  24.17
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5938 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.292E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -13.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1770
   Biowin2 (Non-Linear Model)     :   0.0339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8082  (months      )
   Biowin4 (Primary Survey Model) :   3.0075  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3125
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2570
 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):  1.18E-006 Pa (8.86E-009 mm Hg)
  Log Koa (Koawin est  ): 16.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54 
       Octanol/air (Koa) model:  8.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.8313 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.869 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.24E+004
      Log Koc:  4.511 

 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 = 1.529 (BCF = 33.84)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.902E+012  hours   (7.926E+010 days)
    Half-Life from Model Lake : 2.075E+013  hours   (8.647E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       4.32e-007       0.996        1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.223           1.3e+004     0          
     Persistence Time: 2.63e+003 hr




                    

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