ChemSpider 2D Image | 2-(2-{[2,2-Dimethyl-5-(1-pyrrolidinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]amino}ethoxy)ethanol | C22H29N5O3S

2-(2-{[2,2-Dimethyl-5-(1-pyrrolidinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]amino}ethoxy)ethanol

  • Molecular FormulaC22H29N5O3S
  • Average mass443.562 Da
  • Monoisotopic mass443.199097 Da
  • ChemSpider ID3251188

More details:

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

2-(2-{[2,2-Dimethyl-5-(1-pyrrolidinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]amino}ethoxy)ethanol [ACD/IUPAC Name]
2-(2-{[2,2-Dimethyl-5-(1-pyrrolidinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]amino}ethoxy)ethanol [German] [ACD/IUPAC Name]
2-(2-{[2,2-Diméthyl-5-(1-pyrrolidinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-8-yl]amino}éthoxy)éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[2-[[1,4-dihydro-2,2-dimethyl-5-(1-pyrrolidinyl)-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]amino]ethoxy]- [ACD/Index Name]
2-(2-((2,2-dimethyl-5-(pyrrolidin-1-yl)-2,4-dihydro-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl)amino)ethoxy)ethanol
2-(2-{[2,2-dimethyl-5-(pyrrolidin-1-yl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]amino}ethoxy)ethanol
848754-62-1 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 708.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 108.8±3.0 kJ/mol
    Flash Point: 382.5±32.9 °C
    Index of Refraction: 1.679
    Molar Refractivity: 124.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 33.16
    ACD/KOC (pH 5.5): 387.93
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 46.12
    ACD/KOC (pH 7.4): 539.48
    Polar Surface Area: 121 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 68.3±3.0 dyne/cm
    Molar Volume: 330.5±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-016  (Modified Grain method)
    Subcooled liquid VP: 1.83E-013 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):  1.65
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6512.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.854E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -21.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7225
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4707  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6807  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4776
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3513
 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):  2.44E-011 Pa (1.83E-013 mm Hg)
  Log Koa (Koawin est  ): 23.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+005 
       Octanol/air (Koa) model:  4.03E+010 
   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 = 273.9808 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.108 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    :  298.3
      Log Koc:  2.475 

 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 = 0.351 (BCF = 2.242)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.095E+019  hours   (2.123E+018 days)
    Half-Life from Model Lake : 5.559E+020  hours   (2.316E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       7.74e-010       0.937        1000       
   Water     18              4.32e+003    1000       
   Soil      81.9            8.64e+003    1000       
   Sediment  0.0976          3.89e+004    0          
     Persistence Time: 3.64e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement