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Search term: MF = 'C_{13}H_{10}N_{2}O_{2}S'
ChemSpider 2D Image | 6-(4-Methoxyphenyl)thieno[3,2-d]pyrimidin-4(1H)-one | C13H10N2O2S

6-(4-Methoxyphenyl)thieno[3,2-d]pyrimidin-4(1H)-one

  • Molecular FormulaC13H10N2O2S
  • Average mass258.296 Da
  • Monoisotopic mass258.046295 Da
  • ChemSpider ID660238

More details:

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

6-(4-Methoxyphenyl)thieno[3,2-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
6-(4-Methoxyphenyl)thieno[3,2-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
6-(4-Méthoxyphényl)thiéno[3,2-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
6-(4-Methoxyphenyl)thieno[3,2-d]pyrimidin-4(3H)-one
Thieno[3,2-d]pyrimidin-4(1H)-one, 6-(4-methoxyphenyl)- [ACD/Index Name]
Thieno[3,2-d]pyrimidin-4(3H)-one, 6-(4-methoxyphenyl)-
225385-22-8 [RN]
6-(4-methoxyphenyl)-1H-thieno[3,2-d]pyrimidin-4-one
6-(4-methoxyphenyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
6-(4-Methoxy-phenyl)-3H-thieno[3,2-d]pyrimidin-4-
More...

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

BIM-0016828.P001 [DBID]
CBMicro_016669 [DBID]
MLS000530458 [DBID]
SMR000135436 [DBID]
ZINC00208883 [DBID]
ZINC04716354 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 479.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.7±31.5 °C
Index of Refraction: 1.700
Molar Refractivity: 70.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.15
ACD/KOC (pH 5.5): 523.63
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.15
ACD/KOC (pH 7.4): 523.63
Polar Surface Area: 79 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 183.2±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-011  (Modified Grain method)
    Subcooled liquid VP: 1.12E-008 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):  262.5
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  427.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -10.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5227
   Biowin2 (Non-Linear Model)     :   0.4212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0352
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2190
 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):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 12.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  1.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.8716 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5560
      Log Koc:  3.745 

 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 = 1.021 (BCF = 10.49)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+009  hours   (4.347E+007 days)
    Half-Life from Model Lake : 1.138E+010  hours   (4.742E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.000917        1.17         1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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