ChemSpider 2D Image | 3-{[5-Isobutyl-2,2-dimethyl-10-(methylsulfanyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]amino}-1-propanol | C22H30N4O2S2

3-{[5-Isobutyl-2,2-dimethyl-10-(methylsulfanyl)-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 FormulaC22H30N4O2S2
  • Average mass446.629 Da
  • Monoisotopic mass446.181030 Da
  • ChemSpider ID3424385

More details:

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

1-Propanol, 3-[[1,4-dihydro-2,2-dimethyl-5-(2-methylpropyl)-10-(methylthio)-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]amino]- [ACD/Index Name]
3-{[5-Isobutyl-2,2-dimethyl-10-(methylsulfanyl)-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-{[5-Isobutyl-2,2-dimethyl-10-(methylsulfanyl)-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-{[5-Isobutyl-2,2-diméthyl-10-(méthylsulfanyl)-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-((5-isobutyl-2,2-dimethyl-10-(methylthio)-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-5-(2-methylpropyl)-10-(methylsulfanyl)-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
861117-04-6 [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: 674.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.1±3.0 kJ/mol
    Flash Point: 362.0±34.3 °C
    Index of Refraction: 1.658
    Molar Refractivity: 126.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1350.68
    ACD/KOC (pH 5.5): 5925.62
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1459.78
    ACD/KOC (pH 7.4): 6404.26
    Polar Surface Area: 134 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 66.8±5.0 dyne/cm
    Molar Volume: 343.4±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.41E-016  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  0.02234
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.475E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -16.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1166
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6525  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9054  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6450
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0040
 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):  4E-011 Pa (3E-013 mm Hg)
  Log Koa (Koawin est  ): 21.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E+004 
       Octanol/air (Koa) model:  2.88E+008 
   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 =  78.5380 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.634 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    :  3893
      Log Koc:  3.590 

 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 = 2.018 (BCF = 104.2)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.53E+015  hours   (1.054E+014 days)
    Half-Life from Model Lake :  2.76E+016  hours   (1.15E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       4.04e-006       3.27         1000       
   Water     3.7             4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  4.1             3.89e+004    0          
     Persistence Time: 8.44e+003 hr

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