ChemSpider 2D Image | thieno[2,3-d]pyrimidin-4-ol, 5,6-dimethyl- | C8H8N2OS

thieno[2,3-d]pyrimidin-4-ol, 5,6-dimethyl-

  • Molecular FormulaC8H8N2OS
  • Average mass180.227 Da
  • Monoisotopic mass180.035736 Da
  • ChemSpider ID357063

More details:

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

18593-44-7 [RN]
5,6-dimethyl-1H,4H-thieno[2,3-d]pyrimidin-4-one
5,6-Dimethyl-1H-thieno[2,3-d]pyrimidin-4-one
5,6-dimethyl-thieno(2,3-d)pyrimidin-4(1H)-one
5,6-Dimethylthieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
5,6-Dimethylthieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
5,6-Diméthylthiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
MFCD00463622 [MDL number]
Thieno[2,3-d]pyrimidin-4(3H)-one, 5,6-dimethyl- [ACD/Index Name]
thieno[2,3-d]pyrimidin-4-ol, 5,6-dimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1033/0048404 [DBID]
A1540/0066976 [DBID]
BAS 00122206 [DBID]
CCRIS 4693 [DBID]
EU-0051251 [DBID]
NSC717525 [DBID]
ZINC00048680 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 428.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.8±28.7 °C
Index of Refraction: 1.717
Molar Refractivity: 48.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.11
ACD/KOC (pH 5.5): 127.12
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.11
ACD/KOC (pH 7.4): 127.12
Polar Surface Area: 70 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 123.7±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-008  (Modified Grain method)
    Subcooled liquid VP: 9.85E-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):  1545
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.361E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -8.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9812
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3980
   Biowin6 (MITI Non-Linear Model):   0.2131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4359
 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):  0.000131 Pa (9.85E-007 mm Hg)
  Log Koa (Koawin est  ): 9.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.00164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.452 
       Mackay model           :  0.646 
       Octanol/air (Koa) model:  0.116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2274 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  213.4
      Log Koc:  2.329 

 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 = 0.698 (BCF = 4.992)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.248E+006  hours   (1.353E+005 days)
    Half-Life from Model Lake : 3.543E+007  hours   (1.476E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.00516         8.22         1000       
   Water     26.6            900          1000       
   Soil      73.3            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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