ChemSpider 2D Image | 6-Ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydro-7-quinolinyl]-N~4~-(2-phenylethyl)-2,4-pyrimidinediamine | C27H35N5O

6-Ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydro-7-quinolinyl]-N4-(2-phenylethyl)-2,4-pyrimidinediamine

  • Molecular FormulaC27H35N5O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5290512

More details:

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

2,4-Pyrimidinediamine, 6-ethyl-N4-(2-phenylethyl)-5-[1,2,3,4-tetrahydro-1-(3-methoxypropyl)-7-quinolinyl]- [ACD/Index Name]
6-Ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydro-7-chinolinyl]-N4-(2-phenylethyl)-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
6-Éthyl-5-[1-(3-méthoxypropyl)-1,2,3,4-tétrahydro-7-quinoléinyl]-N4-(2-phényléthyl)-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
6-Ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydro-7-quinolinyl]-N4-(2-phenylethyl)-2,4-pyrimidinediamine [ACD/IUPAC Name]
6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]-N4-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE
6IG

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-013  (Modified Grain method)
    Subcooled liquid VP: 5.91E-011 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):  0.01662
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003345 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.468E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -12.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1926
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4785  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4896  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8757
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2575
 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):  7.88E-009 Pa (5.91E-011 mm Hg)
  Log Koa (Koawin est  ): 18.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  381 
       Octanol/air (Koa) model:  5.6E+005 
   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 = 248.7223 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   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    :  7.129E+005
      Log Koc:  5.853 

 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 = 3.790 (BCF = 6172)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.705E+011  hours   (7.103E+009 days)
    Half-Life from Model Lake :  1.86E+012  hours   (7.749E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.000207        1.03         1000       
   Water     1.43            4.32e+003    1000       
   Soil      63.1            8.64e+003    1000       
   Sediment  35.4            3.89e+004    0          
     Persistence Time: 1.22e+004 hr

Click to predict properties on the Chemicalize site


Advertisement