3-{[2,2-Dimethyl-10-(methylsulfanyl)-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]amino}-1-propanol

Molecular FormulaC₂₂H₂₉N₅O₃S₂
Average mass475.627 Da
Monoisotopic mass475.171173 Da
ChemSpider ID2972182

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Names and Synonyms

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

1-Propanol, 3-[[1,4-dihydro-2,2-dimethyl-10-(methylthio)-5-(4-morpholinyl)-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]amino]- [ACD/Index Name]

3-{[2,2-Dimethyl-10-(methylsulfanyl)-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]amino}-1-propanol [ACD/IUPAC Name]

3-{[2,2-Dimethyl-10-(methylsulfanyl)-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]amino}-1-propanol [German] [ACD/IUPAC Name]

3-{[2,2-Diméthyl-10-(méthylsulfanyl)-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-8-yl]amino}-1-propanol [French] [ACD/IUPAC Name]

3-((2,2-dimethyl-10-(methylthio)-5-morpholino-2,4-dihydro-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl)amino)propan-1-ol

3-{[2,2-dimethyl-10-(methylsulfanyl)-5-(morpholin-4-yl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]amino}propan-1-ol

585558-73-2 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:	784.9±70.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization:	119.8±3.0 kJ/mol
Flash Point:	428.5±35.7 °C
Index of Refraction:	1.701
Molar Refractivity:	130.1±0.4 cm³
#H bond acceptors:	8
#H bond donors:	2
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	2.23
ACD/LogD (pH 5.5):	2.59
ACD/BCF (pH 5.5):	51.11
ACD/KOC (pH 5.5):	533.82
ACD/LogD (pH 7.4):	2.72
ACD/BCF (pH 7.4):	68.77
ACD/KOC (pH 7.4):	718.23
Polar Surface Area:	146 Å²
Polarizability:	51.6±0.5 10^-24cm³
Surface Tension:	78.5±5.0 dyne/cm
Molar Volume:	336.2±5.0 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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-017  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.2873
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2702.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.705E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -21.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7377
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3998  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6344  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6302
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3614
 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):  1.65E-012 Pa (1.24E-014 mm Hg)
  Log Koa (Koawin est  ): 23.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+006 
       Octanol/air (Koa) model:  2.1E+011 
   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 = 302.0562 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.496 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    :  506.2
      Log Koc:  2.704 

 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 = 0.852 (BCF = 7.114)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.168E+019  hours   (2.57E+018 days)
    Half-Life from Model Lake : 6.729E+020  hours   (2.804E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       6.53e-009       0.85         1000       
   Water     7.9             4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  0.157           3.89e+004    0          
     Persistence Time: 6.04e+003 hr

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3-{[2,2-Dimethyl-10-(methylsulfanyl)-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]amino}-1-propanol

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