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Search term: XGBYQBZMJPLPNN (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 2-{[2-(Diethylamino)ethyl]sulfanyl}-6,6-dimethyl-3-phenyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one | C23H29N3O2S2

2-{[2-(Diethylamino)ethyl]sulfanyl}-6,6-dimethyl-3-phenyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one

  • Molecular FormulaC23H29N3O2S2
  • Average mass443.625 Da
  • Monoisotopic mass443.170105 Da
  • ChemSpider ID866195

More details:






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

2-{[2-(Diethylamino)ethyl]sulfanyl}-6,6-dimethyl-3-phenyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-{[2-(Diethylamino)ethyl]sulfanyl}-6,6-dimethyl-3-phenyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
2-{[2-(Diéthylamino)éthyl]sulfanyl}-6,6-diméthyl-3-phényl-3,5,6,8-tétrahydro-4H-pyrano[4',3':4,5]thiéno[2,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one, 2-[[2-(diethylamino)ethyl]thio]-3,5,6,8-tetrahydro-6,6-dimethyl-3-phenyl- [ACD/Index Name]
2-(2-Diethylamino-ethylsulfanyl)-6,6-dimethyl-3-phenyl-3,5,6,8-tetrahydro-7-oxa-9-thia-1,3-diaza-fluoren-4-one
2-[2-(diethylamino)ethylsulfanyl]-6,6-dimethyl-3-phenyl-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-4-one
2-[2-(diethylamino)ethylthio]-6,6-dimethyl-3-phenyl-3,5,6-trihydro-8H-pyrimidino[5',4'-4,5]thiopheno[2,3-c]pyran-4-one
2-{[2-(diethylamino)ethyl]thio}-6,6-dimethyl-3-phenyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
312513-67-0 [RN]

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

A1959/0082414 [DBID]
BAS 02376236 [DBID]
BIM-0015970.P001 [DBID]
CBMicro_015868 [DBID]
EU-0085324 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 600.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.1±34.3 °C
Index of Refraction: 1.647
Molar Refractivity: 127.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 6.38
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 14.16
ACD/KOC (pH 7.4): 59.40
Polar Surface Area: 99 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 349.5±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-013  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  0.05166
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6618 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.265E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -14.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1927
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6362  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8983  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3678
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0005
 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):  3.09E-008 Pa (2.32E-010 mm Hg)
  Log Koa (Koawin est  ): 19.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97 
       Octanol/air (Koa) model:  7.98E+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 = 143.9426 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 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    :  3.618E+004
      Log Koc:  4.558 

 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 = 3.358 (BCF = 2278)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.808E+012  hours   (3.67E+011 days)
    Half-Life from Model Lake : 9.609E+013  hours   (4.004E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       1.2e-006        1.78         1000       
   Water     2.41            4.32e+003    1000       
   Soil      76.7            8.64e+003    1000       
   Sediment  20.9            3.89e+004    0          
     Persistence Time: 1.03e+004 hr




                    

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