ChemSpider 2D Image | 2-Methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one | C10H10N2OS

2-Methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

  • Molecular FormulaC10H10N2OS
  • Average mass206.264 Da
  • Monoisotopic mass206.051376 Da
  • ChemSpider ID2086042

More details:

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

2-Methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-Methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
2-Méthyl-3,5,6,7-tétrahydro-4H-cyclopenta[4,5]thiéno[2,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, 3,5,6,7-tetrahydro-2-methyl- [ACD/Index Name]
10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(8),2(6),9-trien-12-one
10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0?,?]dodeca-1(8),2(6),9-trien-12-one
18678-29-0 [RN]
2-methyl-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophen-4-one
3-methyl-2,6,7,8-tetrahydrocyclopenta[2,3]thieno[2,4-d]pyrimidin-1-one
6-Methyl-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one
More...

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

BAS 00569896 [DBID]
BIM-0009214.P001 [DBID]
CBMicro_009064 [DBID]
EU-0008747 [DBID]
MLS000105086 [DBID]
SMR000055015 [DBID]
ZINC02461681 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.814
Molar Refractivity: 55.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.83
ACD/KOC (pH 5.5): 191.36
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.86
ACD/KOC (pH 7.4): 191.85
Polar Surface Area: 70 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 64.2±7.0 dyne/cm
Molar Volume: 128.3±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-009  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  55.66
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2399.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.560E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -8.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9688
   Biowin2 (Non-Linear Model)     :   0.9806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1339
   Biowin6 (MITI Non-Linear Model):   0.0734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1750
 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):  2.72E-005 Pa (2.04E-007 mm Hg)
  Log Koa (Koawin est  ): 11.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.0714 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  0.851 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5980 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  777.2
      Log Koc:  2.891 

 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 = 1.882 (BCF = 76.15)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.473E+006  hours   (1.864E+005 days)
    Half-Life from Model Lake : 4.879E+007  hours   (2.033E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.00905         10.4         1000       
   Water     12              900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.611           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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