ChemSpider 2D Image | 2-Ethylthieno[2,3-d]pyrimidin-4(1H)-one | C8H8N2OS

2-Ethylthieno[2,3-d]pyrimidin-4(1H)-one

  • Molecular FormulaC8H8N2OS
  • Average mass180.227 Da
  • Monoisotopic mass180.035736 Da
  • ChemSpider ID1259094

More details:






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

2-Ethylthieno[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
2-Ethylthieno[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
2-Éthylthiéno[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(3H)-one, 2-ethyl- [ACD/Index Name]
2-ethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
2-Ethyl-3H-thieno[2,3-d]pyrimidin-4-one
2-ethyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one
56844-39-4 [RN]
'56844-39-4
cid_1537203
More...

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

CCRIS 4693 [DBID]
IFLab1_001018 [DBID]
ZINC01465991 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-13812]
    • Safety:

      20/21/22 Novochemy [NC-13812]
      20/21/36/37/39 Novochemy [NC-13812]
      GHS07; GHS09 Novochemy [NC-13812]
      H332; H403 Novochemy [NC-13812]
      P309+P311; P211; P242 Novochemy [NC-13812]
      R52/53 Novochemy [NC-13812]
      Warning Novochemy [NC-13812]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.714
Molar Refractivity: 48.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.35
ACD/KOC (pH 5.5): 82.68
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.36
ACD/KOC (pH 7.4): 82.76
Polar Surface Area: 70 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 124.6±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-008  (Modified Grain method)
    Subcooled liquid VP: 1.23E-006 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):  4169
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.633E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -5.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8719
   Biowin2 (Non-Linear Model)     :   0.9585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7467  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7931  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3648
   Biowin6 (MITI Non-Linear Model):   0.2166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0676
 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):  0.000164 Pa (1.23E-006 mm Hg)
  Log Koa (Koawin est  ): 7.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.398 
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  0.0004 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.0911 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.687 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  362.8
      Log Koc:  2.560 

 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 = 0.310 (BCF = 2.04)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.208E+004  hours   (1337 days)
    Half-Life from Model Lake : 3.501E+005  hours   (1.459E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.156           3.24         1000       
   Water     41.7            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0963          8.1e+003     0          
     Persistence Time: 763 hr




                    

Click to predict properties on the Chemicalize site






Advertisement