ChemSpider 2D Image | N,N-Dimethyl-N'-[2-(4-methylphenyl)-4-quinazolinyl]-1,2-ethanediamine | C19H22N4

N,N-Dimethyl-N'-[2-(4-methylphenyl)-4-quinazolinyl]-1,2-ethanediamine

  • Molecular FormulaC19H22N4
  • Average mass306.405 Da
  • Monoisotopic mass306.184448 Da
  • ChemSpider ID983797

More details:

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

1,2-Ethanediamine, N1,N1-dimethyl-N2-[2-(4-methylphenyl)-4-quinazolinyl]- [ACD/Index Name]
N,N-Dimethyl-N'-[2-(4-methylphenyl)-4-chinazolinyl]-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-N'-[2-(4-methylphenyl)-4-quinazolinyl]-1,2-ethanediamine [ACD/IUPAC Name]
N,N-Diméthyl-N'-[2-(4-méthylphényl)-4-quinazolinyl]-1,2-éthanediamine [French] [ACD/IUPAC Name]
N,N-Dimethyl-N'-[2-(4-methylphenyl)quinazolin-4-yl]ethane-1,2-diamine
450379-43-8 [RN]
dimethyl(2-{[2-(4-methylphenyl)quinazolin-4-yl]amino}ethyl)amine
dimethyl-[2-[[2-(p-tolyl)quinazolin-4-yl]amino]ethyl]amine
N,N-Dimethyl-N'-(2-p-tolyl-quinazolin-4-yl)-ethane-1,2-diamine
N',N'-dimethyl-N-[2-(4-methylphenyl)quinazolin-4-yl]ethane-1,2-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03543395 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 407.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.5±28.7 °C
Index of Refraction: 1.644
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.27
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 9.83
ACD/KOC (pH 7.4): 53.91
Polar Surface Area: 41 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 267.8±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-009  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  69.97
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  862.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.198E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -12.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2173
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0574  (months      )
   Biowin4 (Primary Survey Model) :   2.9407  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2351
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7590
 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):  4.27E-005 Pa (3.2E-007 mm Hg)
  Log Koa (Koawin est  ): 16.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  2.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.717 
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.5253 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.203E+005
      Log Koc:  5.080 

 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 = 2.199 (BCF = 157.9)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.332E+010  hours   (3.472E+009 days)
    Half-Life from Model Lake :  9.09E+011  hours   (3.787E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       2.66e-007       2.39         1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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