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Search term: PGKSCHJJGGOMPM-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 6-Methyl-2,3-dihydro-1H-5-oxa-8-thia-7-aza-cyclopenta[a]inden-4-one | C10H9NO2S

6-Methyl-2,3-dihydro-1H-5-oxa-8-thia-7-aza-cyclopenta[a]inden-4-one

  • Molecular FormulaC10H9NO2S
  • Average mass207.249 Da
  • Monoisotopic mass207.035400 Da
  • ChemSpider ID565652

More details:

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

2-Methyl-6,7-dihydro-4H,5H-cyclopenta[4,5]thieno[2,3-d][1,3]oxazin-4-on [German] [ACD/IUPAC Name]
2-Methyl-6,7-dihydro-4H,5H-cyclopenta[4,5]thieno[2,3-d][1,3]oxazin-4-one [ACD/IUPAC Name]
2-Méthyl-6,7-dihydro-4H,5H-cyclopenta[4,5]thiéno[2,3-d][1,3]oxazin-4-one [French] [ACD/IUPAC Name]
2-Methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d][1,3]oxazin-4-one
4H,5H-Cyclopenta[4,5]thieno[2,3-d][1,3]oxazin-4-one, 6,7-dihydro-2-methyl- [ACD/Index Name]
6,7-Dihydro-2-methyl-4H,5H-cyclopenta[4,5]thieno[2,3-d][1,3]oxazin-4-one
6-Methyl-2,3-dihydro-1H-5-oxa-8-thia-7-aza-cyclopenta[a]inden-4-one
80414-38-6 [RN]

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

A2171/0091199 [DBID]
AE-848/33203050 [DBID]
BAS 00486372 [DBID]
ChemDiv1_005288 [DBID]
MLS000068653 [DBID]
SMR000009009 [DBID]
ZINC00083212 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 397.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 194.1±30.7 °C
Index of Refraction: 1.767
Molar Refractivity: 53.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.63
ACD/KOC (pH 5.5): 475.91
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.64
ACD/KOC (pH 7.4): 476.00
Polar Surface Area: 67 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 60.3±7.0 dyne/cm
Molar Volume: 130.1±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-006  (Modified Grain method)
    Subcooled liquid VP: 6.83E-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):  622.1
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  551.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.323E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -4.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9324
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7317  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3481
   Biowin6 (MITI Non-Linear Model):   0.2681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5648
 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):  0.00911 Pa (6.83E-005 mm Hg)
  Log Koa (Koawin est  ): 6.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000329 
       Octanol/air (Koa) model:  5.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0118 
       Mackay model           :  0.0257 
       Octanol/air (Koa) model:  4.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0980 E-12 cm3/molecule-sec
      Half-Life =     0.560 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  805
      Log Koc:  2.906 

 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 = 0.932 (BCF = 8.548)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      630.5  hours   (26.27 days)
    Half-Life from Model Lake :       6999  hours   (291.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.652           13.4         1000       
   Water     28.5            900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 849 hr

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