ChemSpider 2D Image | N~6~-(4-Chlorobenzyl)-N~6~-methyl-2,4,6-quinazolinetriamine | C16H16ClN5

N6-(4-Chlorobenzyl)-N6-methyl-2,4,6-quinazolinetriamine

  • Molecular FormulaC16H16ClN5
  • Average mass313.785 Da
  • Monoisotopic mass313.109436 Da
  • ChemSpider ID118409

More details:






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

2,4,6-Quinazolinetriamine, N6-[(4-chlorophenyl)methyl]-N6-methyl- [ACD/Index Name]
N6-(4-Chlorbenzyl)-N6-methyl-2,4,6-chinazolintriamin [German] [ACD/IUPAC Name]
N6-(4-Chlorobenzyl)-N6-methyl-2,4,6-quinazolinetriamine [ACD/IUPAC Name]
N6-(4-Chlorobenzyl)-N6-méthyl-2,4,6-quinazolinetriamine [French] [ACD/IUPAC Name]
2,4,6-Quinazolinetriamine, N6-((4-chlorophenyl)methyl)-N6-methyl-
2,4-Diamino-6-(4-chlorobenzyl)-N-(methylamino)quinazoline
83654-06-2 [RN]
n6-(4-chlorobenzyl)-n6-methylquinazoline-2,4,6-triamine

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

AM 2159 [DBID]
AM 2160 [DBID]
AM-2159 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 609.9±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: 322.7±34.3 °C
Index of Refraction: 1.758
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 8.16
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 22.16
ACD/KOC (pH 7.4): 156.45
Polar Surface Area: 81 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 74.3±3.0 dyne/cm
Molar Volume: 225.2±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-010  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  13.29
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0505 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 :   1.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.662E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -11.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2570
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7744  (months      )
   Biowin4 (Primary Survey Model) :   2.7249  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6132
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9516
 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):  6.27E-006 Pa (4.7E-008 mm Hg)
  Log Koa (Koawin est  ): 14.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.479 
       Octanol/air (Koa) model:  120 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.6221 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.015E+005
      Log Koc:  5.006 

 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 = 1.901 (BCF = 79.63)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.643E+009  hours   (3.601E+008 days)
    Half-Life from Model Lake : 9.428E+010  hours   (3.929E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       1.57e-005       1.21         1000       
   Water     9.45            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.601           1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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