ChemSpider 2D Image | N-(3-Methoxypropyl)-4-(4-morpholinyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-amine | C20H25N5O2S

N-(3-Methoxypropyl)-4-(4-morpholinyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-amine

  • Molecular FormulaC20H25N5O2S
  • Average mass399.510 Da
  • Monoisotopic mass399.172882 Da
  • ChemSpider ID3025227

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

1H-Cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-amine, 2,3-dihydro-N-(3-methoxypropyl)-4-(4-morpholinyl)- [ACD/Index Name]
N-(3-Methoxypropyl)-4-(4-morpholinyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-(3-Methoxypropyl)-4-(4-morpholinyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-amine [ACD/IUPAC Name]
N-(3-Méthoxypropyl)-4-(4-morpholinyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-7-amine [French] [ACD/IUPAC Name]
(3-Methoxy-propyl)-(4-morpholin-4-yl-2,3-dihydro-1H-6-thia-5,8,10-triaza-cyclopenta[c]fluoren-7-yl)-amine
577983-89-2 [RN]
AC1MXXUO
AGN-PC-0L07N6
AKOS000590439
MCULE-3023047184
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12457938 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 670.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±3.0 kJ/mol
    Flash Point: 359.4±31.5 °C
    Index of Refraction: 1.700
    Molar Refractivity: 113.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 21.42
    ACD/KOC (pH 5.5): 230.40
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.76
    ACD/KOC (pH 7.4): 653.71
    Polar Surface Area: 101 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 71.5±3.0 dyne/cm
    Molar Volume: 294.6±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-011  (Modified Grain method)
    Subcooled liquid VP: 2.67E-009 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):  0.9679
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  777.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.744E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -16.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6216
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5453  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6997  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6054
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3307
 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):  3.56E-007 Pa (2.67E-009 mm Hg)
  Log Koa (Koawin est  ): 19.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43 
       Octanol/air (Koa) model:  1.01E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.7361 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.693 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2250
      Log Koc:  3.352 

 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 = 1.458 (BCF = 28.7)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.121E+015  hours   (1.3E+014 days)
    Half-Life from Model Lake : 3.404E+016  hours   (1.418E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       4.49e-010       0.856        1000       
   Water     8.44            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  0.146           3.89e+004    0          
     Persistence Time: 5.84e+003 hr

    Click to predict properties on the Chemicalize site


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