ChemSpider 2D Image | 3-{[2-(3,5-Dimethyl-1H-pyrazol-1-yl)-6,6-dimethyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]amino}-1-propanol | C19H25N5O2S

3-{[2-(3,5-Dimethyl-1H-pyrazol-1-yl)-6,6-dimethyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]amino}-1-propanol

  • Molecular FormulaC19H25N5O2S
  • Average mass387.499 Da
  • Monoisotopic mass387.172882 Da
  • ChemSpider ID1439961

More details:

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

1-Propanol, 3-[[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5,8-dihydro-6,6-dimethyl-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]amino]- [ACD/Index Name]
3-{[2-(3,5-Dimethyl-1H-pyrazol-1-yl)-6,6-dimethyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]amino}-1-propanol [ACD/IUPAC Name]
3-{[2-(3,5-Dimethyl-1H-pyrazol-1-yl)-6,6-dimethyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]amino}-1-propanol [German] [ACD/IUPAC Name]
3-{[2-(3,5-Diméthyl-1H-pyrazol-1-yl)-6,6-diméthyl-5,8-dihydro-6H-pyrano[4',3':4,5]thiéno[2,3-d]pyrimidin-4-yl]amino}-1-propanol [French] [ACD/IUPAC Name]
3-[[2-(3,5-dimethylpyrazol-1-yl)-6,6-dimethyl-5,8-dihydropyrano[4,5]thieno[1,2-c]pyrimidin-4-yl]amino]propan-1-ol
3-[2-(3,5-Dimethyl-pyrazol-1-yl)-6,6-dimethyl-5,8-dihydro-6H-7-oxa-9-thia-1,3-diaza-fluoren-4-ylamino]-propan-1-ol
3-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6,6-dimethyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]amino}propan-1-ol
3-{[2-(3,5-dimethylpyrazolyl)-6,6-dimethyl-5,6-dihydro-8H-pyrimidino[5',6'-5,4]thiopheno[2,3-c]pyran-4-yl]amino}propan-1-ol
850160-39-3 [RN]

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

ZINC02224612 [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: 673.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.0±3.0 kJ/mol
    Flash Point: 361.3±34.3 °C
    Index of Refraction: 1.700
    Molar Refractivity: 105.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 169.69
    ACD/KOC (pH 5.5): 1357.14
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 176.58
    ACD/KOC (pH 7.4): 1412.23
    Polar Surface Area: 113 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 274.1±7.0 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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-014  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  26.52
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.864E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -19.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1208
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9225  (months      )
   Biowin4 (Primary Survey Model) :   2.9410  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2393
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9497
 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):  5.35E-010 Pa (4.01E-012 mm Hg)
  Log Koa (Koawin est  ): 22.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E+003 
       Octanol/air (Koa) model:  7.46E+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 = 426.4483 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.059 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    :  428.6
      Log Koc:  2.632 

 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 = 0.579 (BCF = 3.795)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.433E+018  hours   (1.847E+017 days)
    Half-Life from Model Lake : 4.836E+019  hours   (2.015E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       5.24e-010       0.602        1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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