ChemSpider 2D Image | 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}ethanol | C20H25N5O2S

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}ethanol

  • Molecular FormulaC20H25N5O2S
  • Average mass399.510 Da
  • Monoisotopic mass399.172882 Da
  • ChemSpider ID2684603

More details:

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

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}ethanol [ACD/IUPAC Name]
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}ethanol [German] [ACD/IUPAC Name]
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}éthanol [French] [ACD/IUPAC Name]
Ethanol, 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]- [ACD/Index Name]
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)ethanol
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}ethanol
840472-59-5 [RN]

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

BAS 10834170 [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: 687.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.8±3.0 kJ/mol
    Flash Point: 369.5±31.5 °C
    Index of Refraction: 1.709
    Molar Refractivity: 113.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 42.60
    ACD/KOC (pH 5.5): 471.08
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.26
    ACD/KOC (pH 7.4): 622.16
    Polar Surface Area: 112 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 72.5±3.0 dyne/cm
    Molar Volume: 291.1±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-014  (Modified Grain method)
    Subcooled liquid VP: 2.33E-012 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):  1.813
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3696.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.073E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -19.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3541
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5767  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7540  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4468
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1460
 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):  3.11E-010 Pa (2.33E-012 mm Hg)
  Log Koa (Koawin est  ): 21.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E+003 
       Octanol/air (Koa) model:  1.16E+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 = 240.2476 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   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    :  873.8
      Log Koc:  2.941 

 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 = 0.562 (BCF = 3.647)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.502E+017  hours   (3.126E+016 days)
    Half-Life from Model Lake : 8.184E+018  hours   (3.41E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       2.83e-009       1.07         1000       
   Water     12.6            4.32e+003    1000       
   Soil      87.3            8.64e+003    1000       
   Sediment  0.109           3.89e+004    0          
     Persistence Time: 4.63e+003 hr

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