ChemSpider 2D Image | 3-Heptyl-8,8-dimethyl-2-propyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one | C24H33N3O2S

3-Heptyl-8,8-dimethyl-2-propyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

  • Molecular FormulaC24H33N3O2S
  • Average mass427.603 Da
  • Monoisotopic mass427.229340 Da
  • ChemSpider ID4384553

More details:

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

3-Heptyl-8,8-dimethyl-2-propyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
3-Heptyl-8,8-dimethyl-2-propyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
3-Heptyl-8,8-diméthyl-2-propyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
8H-Pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one, 3-heptyl-7,10-dihydro-8,8-dimethyl-2-propyl- [ACD/Index Name]
3-heptyl-8,8-dimethyl-2-propyl-7,8-dihydro-3H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(10H)-one
573948-38-6 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 583.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.5±32.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 122.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.01
    ACD/LogD (pH 5.5): 6.73
    ACD/BCF (pH 5.5): 67803.20
    ACD/KOC (pH 5.5): 87136.73
    ACD/LogD (pH 7.4): 6.93
    ACD/BCF (pH 7.4): 109025.37
    ACD/KOC (pH 7.4): 140113.08
    Polar Surface Area: 83 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 45.2±7.0 dyne/cm
    Molar Volume: 345.0±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) =  6.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-012  (Modified Grain method)
    Subcooled liquid VP: 3.31E-010 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):  0.002299
       log Kow used: 6.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.084E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (KowWin est)
  Log Kaw used:  -12.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3859
   Biowin2 (Non-Linear Model)     :   0.0429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2027  (months      )
   Biowin4 (Primary Survey Model) :   3.4736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0705
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9759
 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):  4.41E-008 Pa (3.31E-010 mm Hg)
  Log Koa (Koawin est  ): 19.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68 
       Octanol/air (Koa) model:  7.1E+006 
   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 =  40.7161 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.152 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    :  3.836E+005
      Log Koc:  5.584 

 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 = 3.167 (BCF = 1469)
       log Kow used: 6.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.533E+011  hours   (6.386E+009 days)
    Half-Life from Model Lake : 1.672E+012  hours   (6.966E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       7.92e-005       6.3          1000       
   Water     1.3             1.44e+003    1000       
   Soil      43.1            2.88e+003    1000       
   Sediment  55.6            1.3e+004     0          
     Persistence Time: 6.1e+003 hr

    Click to predict properties on the Chemicalize site


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