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

ChemSpider 2D Image | 5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ol | C10H10N2OS

5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ol

  • Molecular FormulaC10H10N2OS
  • Average mass206.264 Da
  • Monoisotopic mass206.051376 Da
  • ChemSpider ID89058

More details:






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

[1]benzothieno[2,3-d]pyrimidin-4(1H)-one, 5,6,7,8-tetrahydro-
[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro- [ACD/Index Name]
[1]Benzothieno[2,3-d]pyrimidin-4-ol, 5,6,7,8-tetrahydro-
14346-24-8 [RN]
5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
5,6,7,8-Tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ol
5,6,7,8-TETRAHYDRO-3H-BENZO(4,5)THIENO(2,3-D)PYRIMIDIN-4-ONE
MFCD00463623 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0401/0018485 [DBID]
A2343/0098929 [DBID]
A2465/0104645 [DBID]
AH-034/04877061 [DBID]
BAS 00435767 [DBID]
CBDivE_004950 [DBID]
EU-0033810 [DBID]
Maybridge1_003809 [DBID]
MLS000058839 [DBID]
NSC153324 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 490.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.4±28.7 °C
Index of Refraction: 1.810
Molar Refractivity: 55.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.17
ACD/KOC (pH 5.5): 350.22
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.17
ACD/KOC (pH 7.4): 350.22
Polar Surface Area: 70 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 67.8±7.0 dyne/cm
Molar Volume: 129.2±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-009  (Modified Grain method)
    Subcooled liquid VP: 1.81E-007 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):  206.6
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7827.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.639E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -8.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9688
   Biowin2 (Non-Linear Model)     :   0.9806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1656
   Biowin6 (MITI Non-Linear Model):   0.0795
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1759
 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):  2.41E-005 Pa (1.81E-007 mm Hg)
  Log Koa (Koawin est  ): 10.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.0156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.818 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  0.556 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1336 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  885
      Log Koc:  2.947 

 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 = 1.368 (BCF = 23.33)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.473E+006  hours   (1.864E+005 days)
    Half-Life from Model Lake : 4.879E+007  hours   (2.033E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.0106          7.31         1000       
   Water     14.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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