ChemSpider 2D Image | 1-(2-Methoxyphenyl)-N~1~,N~1~-dimethyl-N~2~-[2-(trifluoromethyl)-4-quinazolinyl]-1,2-ethanediamine | C20H21F3N4O

1-(2-Methoxyphenyl)-N1,N1-dimethyl-N2-[2-(trifluoromethyl)-4-quinazolinyl]-1,2-ethanediamine

  • Molecular FormulaC20H21F3N4O
  • Average mass390.402 Da
  • Monoisotopic mass390.166748 Da
  • ChemSpider ID11010858

More details:

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

1-(2-Methoxyphenyl)-N1,N1-dimethyl-N2-[2-(trifluormethyl)-4-chinazolinyl]-1,2-ethandiamin [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)-N1,N1-dimethyl-N2-[2-(trifluoromethyl)-4-quinazolinyl]-1,2-ethanediamine [ACD/IUPAC Name]
1-(2-Méthoxyphényl)-N1,N1-diméthyl-N2-[2-(trifluorométhyl)-4-quinazolinyl]-1,2-éthanediamine [French] [ACD/IUPAC Name]
1,2-Ethanediamine, 1-(2-methoxyphenyl)-N1,N1-dimethyl-N2-[2-(trifluoromethyl)-4-quinazolinyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 396.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.6±27.9 °C
Index of Refraction: 1.595
Molar Refractivity: 103.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 1.69
ACD/KOC (pH 5.5): 10.58
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 87.61
ACD/KOC (pH 7.4): 548.30
Polar Surface Area: 50 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 305.2±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-009  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  10.6
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.979E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -12.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2658
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3756  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6908  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3379
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2817
 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):  5.88E-005 Pa (4.41E-007 mm Hg)
  Log Koa (Koawin est  ): 16.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.051 
       Octanol/air (Koa) model:  1.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.648 
       Mackay model           :  0.803 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.2005 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.931E+005
      Log Koc:  5.595 

 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 = 2.481 (BCF = 302.7)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.915E+011  hours   (7.98E+009 days)
    Half-Life from Model Lake : 2.089E+012  hours   (8.706E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       3.56e-008       4            1000       
   Water     3.93            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.37            3.89e+004    0          
     Persistence Time: 8.22e+003 hr

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