ChemSpider 2D Image | 5,6-Bis(4-methoxyphenyl)-N-[3-(4-morpholinyl)propyl]furo[2,3-d]pyrimidin-4-amine | C27H30N4O4

5,6-Bis(4-methoxyphenyl)-N-[3-(4-morpholinyl)propyl]furo[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC27H30N4O4
  • Average mass474.552 Da
  • Monoisotopic mass474.226715 Da
  • ChemSpider ID580520

More details:

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

5,6-Bis(4-methoxyphenyl)-N-[3-(4-morpholinyl)propyl]furo[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
5,6-Bis(4-methoxyphenyl)-N-[3-(4-morpholinyl)propyl]furo[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
5,6-Bis(4-méthoxyphényl)-N-[3-(4-morpholinyl)propyl]furo[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
Furo[2,3-d]pyrimidin-4-amine, 5,6-bis(4-methoxyphenyl)-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
[5,6-bis(4-methoxyphenyl)furano[3,2-e]pyrimidin-4-yl](3-morpholin-4-ylpropyl)amine
[5,6-Bis-(4-methoxy-phenyl)-furo[2,3-d]pyrimidin-4-yl]-(3-morpholin-4-yl-propyl)-amine
5,6-bis(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)furo[2,3-d]pyrimidin-4-amine
5,6-bis(4-methoxyphenyl)-N-[3-(morpholin-4-yl)propyl]furo[2,3-d]pyrimidin-4-amine
847570-07-4 [RN]

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

MLS000084163 [DBID]
SMR000048519 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 648.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 345.7±31.5 °C
    Index of Refraction: 1.615
    Molar Refractivity: 135.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 4.55
    ACD/KOC (pH 5.5): 32.08
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 165.01
    ACD/KOC (pH 7.4): 1163.71
    Polar Surface Area: 82 Å2
    Polarizability: 53.8±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 388.4±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-014  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  1.21
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.017E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -17.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0009
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6358  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9112  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2483
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8379
 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):  1.45E-009 Pa (1.09E-011 mm Hg)
  Log Koa (Koawin est  ): 22.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+003 
       Octanol/air (Koa) model:  9.16E+009 
   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 = 395.9842 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.448 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    :  6.164E+005
      Log Koc:  5.790 

 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 = 2.855 (BCF = 716)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.672E+016  hours   (1.947E+015 days)
    Half-Life from Model Lake : 5.097E+017  hours   (2.124E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       6.7e-009        0.648        1000       
   Water     3.44            4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  6.99            3.89e+004    0          
     Persistence Time: 8.74e+003 hr

    Click to predict properties on the Chemicalize site


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