[1]benzothieno[2,3-d]pyrimidin-4-ol, 7-(1,1-dimethylpropyl)-1,2,5,6,7,8-hexahydro-2-(1-methyl-1H-indol-3-yl)-

Molecular FormulaC₂₄H₂₉N₃OS
Average mass407.572 Da
Monoisotopic mass407.203125 Da
ChemSpider ID2994265

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Names and Synonyms

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

[1]Benzothieno[2,3-d]pyrimidin-4(1H)-one, 7-(1,1-dimethylpropyl)-2,3,5,6,7,8-hexahydro-2-(1-methyl-1H-indol-3-yl)- [ACD/Index Name]

[1]benzothieno[2,3-d]pyrimidin-4-ol, 7-(1,1-dimethylpropyl)-1,2,5,6,7,8-hexahydro-2-(1-methyl-1H-indol-3-yl)-

7-(2-Methyl-2-butanyl)-2-(1-methyl-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]

7-(2-Methyl-2-butanyl)-2-(1-methyl-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]

7-(2-Méthyl-2-butanyl)-2-(1-méthyl-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro[1]benzothiéno[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]

688036-92-2 [RN]

7-(1,1-Dimethyl-propyl)-2-(1-methyl-1H-indol-3-yl)-1,2,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-ol

7-(2-methylbutan-2-yl)-2-(1-methyl-1H-indol-3-yl)-1,2,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4-ol

7-(2-methylbutan-2-yl)-2-(1-methylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

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:	1.3±0.1 g/cm³
Boiling Point:	685.3±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization:	100.5±3.0 kJ/mol
Flash Point:	368.3±31.5 °C
Index of Refraction:	1.693
Molar Refractivity:	118.9±0.5 cm³
#H bond acceptors:	4
#H bond donors:	2
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	1

ACD/LogP:	5.38
ACD/LogD (pH 5.5):	5.37
ACD/BCF (pH 5.5):	7049.33
ACD/KOC (pH 5.5):	19774.02
ACD/LogD (pH 7.4):	5.37
ACD/BCF (pH 7.4):	7049.37
ACD/KOC (pH 7.4):	19774.10
Polar Surface Area:	74 Å²
Polarizability:	47.1±0.5 10^-24cm³
Surface Tension:	49.1±7.0 dyne/cm
Molar Volume:	310.0±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-013  (Modified Grain method)
    Subcooled liquid VP: 6.84E-011 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):  0.04763
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.083E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -8.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7336
   Biowin2 (Non-Linear Model)     :   0.3316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0566  (months      )
   Biowin4 (Primary Survey Model) :   3.3550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1189
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9457
 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):  9.12E-009 Pa (6.84E-011 mm Hg)
  Log Koa (Koawin est  ): 14.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  329 
       Octanol/air (Koa) model:  67.9 
   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 = 466.4146 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.511 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   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    :  4.424E+006
      Log Koc:  6.646 

 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 = 3.593 (BCF = 3916)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.518E+007  hours   (1.466E+006 days)
    Half-Life from Model Lake : 3.838E+008  hours   (1.599E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.00728         0.478        1000       
   Water     4.93            1.44e+003    1000       
   Soil      46              2.88e+003    1000       
   Sediment  49              1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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[1]benzothieno[2,3-d]pyrimidin-4-ol, 7-(1,1-dimethylpropyl)-1,2,5,6,7,8-hexahydro-2-(1-methyl-1H-indol-3-yl)-

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