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Search term: LNEPMZDEABTAPY (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N~2~-[3-Methoxy-4-(4-morpholinyl)phenyl]-N~4~-(3-quinolinyl)-2,4-pyrimidinediamine | C24H24N6O2

N2-[3-Methoxy-4-(4-morpholinyl)phenyl]-N4-(3-quinolinyl)-2,4-pyrimidinediamine

  • Molecular FormulaC24H24N6O2
  • Average mass428.486 Da
  • Monoisotopic mass428.196075 Da
  • ChemSpider ID8378327

More details:






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

2,4-Pyrimidinediamine, N2-[3-methoxy-4-(4-morpholinyl)phenyl]-N4-3-quinolinyl- [ACD/Index Name]
N(2)-[3-methoxy-4-(morpholin-4-yl)phenyl]-N(4)-(quinolin-3-yl)pyrimidine-2,4-diamine
N2-[3-Méthoxy-4-(4-morpholinyl)phényl]-N4-(3-quinoléinyl)-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
N2-[3-Methoxy-4-(4-morpholinyl)phenyl]-N4-(3-quinolinyl)-2,4-pyrimidinediamine [ACD/IUPAC Name]
N4-(3-Chinolinyl)-N2-[3-methoxy-4-(4-morpholinyl)phenyl]-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
01P
N2-[3-Methoxy-4-(Morpholin-4-Yl)phenyl]-N4-(Quinolin-3-Yl)pyrimidine-2,4-Diamine
  • Miscellaneous
    • Chemical Class:

      A member of the class of aminopyrimidines that is pyrimidine-2,4-diamine substituted at positions N-2 and N-4 by 3-methoxy-4-(morpholin-4-yl)phenyl and quinolin-3-yl groups respectively. ChEBI CHEBI:90540

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

Density: 1.3±0.1 g/cm3
Boiling Point: 706.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 381.2±35.7 °C
Index of Refraction: 1.707
Molar Refractivity: 125.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 63.20
ACD/KOC (pH 5.5): 400.67
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 375.97
ACD/KOC (pH 7.4): 2383.41
Polar Surface Area: 84 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 69.6±3.0 dyne/cm
Molar Volume: 322.6±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-013  (Modified Grain method)
    Subcooled liquid VP: 1.17E-010 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):  2.468
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7443 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.156E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -16.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3447
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6608  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7921  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5964
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4830
 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):  1.56E-008 Pa (1.17E-010 mm Hg)
  Log Koa (Koawin est  ): 20.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  192 
       Octanol/air (Koa) model:  4.76E+007 
   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 = 475.6486 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.191 Min
   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    :  1.307E+005
      Log Koc:  5.116 

 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 = 1.929 (BCF = 84.98)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.741E+015  hours   (1.559E+014 days)
    Half-Life from Model Lake : 4.081E+016  hours   (1.7E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       7.83e-009       0.54         1000       
   Water     5.04            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.427           3.89e+004    0          
     Persistence Time: 7.44e+003 hr




                    

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