ChemSpider 2D Image | 1,1'-{[4-(4-Morpholinyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl]imino}di(2-propanol) | C22H29N5O3S

1,1'-{[4-(4-Morpholinyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl]imino}di(2-propanol)

  • Molecular FormulaC22H29N5O3S
  • Average mass443.562 Da
  • Monoisotopic mass443.199097 Da
  • ChemSpider ID3017858

More details:

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

1,1'-{[4-(4-Morpholinyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl]imino}di(2-propanol) [ACD/IUPAC Name]
1,1'-{[4-(4-Morpholinyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl]imino}di(2-propanol) [German] [ACD/IUPAC Name]
1,1'-{[4-(4-Morpholinyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-7-yl]imino}di(2-propanol) [French] [ACD/IUPAC Name]
2-Propanol, 1,1'-[[2,3-dihydro-4-(4-morpholinyl)-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl]imino]bis- [ACD/Index Name]
1,1'-((4-morpholino-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl)azanediyl)bis(propan-2-ol)
1,1'-{[4-(morpholin-4-yl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl]imino}dipropan-2-ol
844649-75-8 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 720.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.5±3.0 kJ/mol
    Flash Point: 389.7±32.9 °C
    Index of Refraction: 1.708
    Molar Refractivity: 124.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 5.12
    ACD/KOC (pH 5.5): 79.18
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 16.83
    ACD/KOC (pH 7.4): 260.32
    Polar Surface Area: 123 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 76.8±3.0 dyne/cm
    Molar Volume: 319.0±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-017  (Modified Grain method)
    Subcooled liquid VP: 2.28E-014 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):  1.074
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.152E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -19.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0507
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6567  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7251  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4931
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0422
 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):  3.04E-012 Pa (2.28E-014 mm Hg)
  Log Koa (Koawin est  ): 21.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E+005 
       Octanol/air (Koa) model:  1.04E+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 = 315.8799 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.380 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    :  117.7
      Log Koc:  2.071 

 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 = 0.519 (BCF = 3.303)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.955E+017  hours   (3.315E+016 days)
    Half-Life from Model Lake : 8.679E+018  hours   (3.616E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       3.34e-007       0.813        1000       
   Water     13.4            4.32e+003    1000       
   Soil      86.5            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 4.44e+003 hr

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