ChemSpider 2D Image | 2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-1-(2-thienyl)ethanone | C12H12N2OS2

2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-1-(2-thienyl)ethanone

  • Molecular FormulaC12H12N2OS2
  • Average mass264.366 Da
  • Monoisotopic mass264.039093 Da
  • ChemSpider ID681386

More details:

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

2-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-1-thiophen-2-yl-ethanone
2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-1-(2-thienyl)ethanon [German] [ACD/IUPAC Name]
2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-1-(2-thienyl)ethanone [ACD/IUPAC Name]
2-[(4,6-Diméthyl-2-pyrimidinyl)sulfanyl]-1-(2-thiényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-(2-thienyl)- [ACD/Index Name]
2-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-(2-thienyl)ethanone
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-(thiophen-2-yl)ethan-1-one
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-(thiophen-2-yl)ethanone
334500-76-4 [RN]
5808-68-4 [RN]
More...

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

BAS 01059777 [DBID]
BIM-0006668.P001 [DBID]
CBMicro_006584 [DBID]
ZINC00271946 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 447.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.7±27.3 °C
Index of Refraction: 1.629
Molar Refractivity: 71.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.03
ACD/KOC (pH 5.5): 851.14
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.03
ACD/KOC (pH 7.4): 851.19
Polar Surface Area: 96 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 202.0±5.0 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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-007  (Modified Grain method)
    Subcooled liquid VP: 1.49E-005 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):  74.07
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1645.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.996E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -7.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7379
   Biowin2 (Non-Linear Model)     :   0.4890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4428  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2086
   Biowin6 (MITI Non-Linear Model):   0.0602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6551
 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):  0.00199 Pa (1.49E-005 mm Hg)
  Log Koa (Koawin est  ): 10.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.0142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0517 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.532 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5291 E-12 cm3/molecule-sec
      Half-Life =     0.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  553.5
      Log Koc:  2.743 

 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 = 0.646 (BCF = 4.421)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.26E+006  hours   (1.358E+005 days)
    Half-Life from Model Lake : 3.556E+007  hours   (1.482E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.00242         10.5         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.219           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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