ChemSpider 2D Image | 2-[(4-Methylbenzyl)sulfanyl]-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one | C15H16N2OS

2-[(4-Methylbenzyl)sulfanyl]-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

  • Molecular FormulaC15H16N2OS
  • Average mass272.365 Da
  • Monoisotopic mass272.098328 Da
  • ChemSpider ID1556643

More details:

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

2-[(4-Methylbenzyl)sulfanyl]-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-[(4-Methylbenzyl)sulfanyl]-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one [ACD/IUPAC Name]
2-[(4-Méthylbenzyl)sulfanyl]-1,5,6,7-tétrahydro-4H-cyclopenta[d]pyrimidin-4-one [French] [ACD/IUPAC Name]
2-[(4-Methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
4H-Cyclopenta[d]pyrimidin-4-one, 1,5,6,7-tetrahydro-2-[[(4-methylphenyl)methyl]thio]- [ACD/Index Name]
4H-Cyclopenta[d]pyrimidin-4-one, 3,5,6,7-tetrahydro-2-[[(4-methylphenyl)methyl]thio]-
1UA
2-((4-methylbenzyl)thio)-3,5,6,7-tetrahydro-4h-cyclopenta[d]pyrimidin-4-one
2-((4-methylbenzyl)thio)-6,7-dihydro-3H-cyclopenta[d]pyrimidin-4(5H)-one
2-[(4-methylbenzyl)thio]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0042449 [DBID]
MLS000111837 [DBID]
SMR000107756 [DBID]
ZINC02610367 [DBID]
ZINC04756138 [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: 442.3±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.3±29.6 °C
    Index of Refraction: 1.676
    Molar Refractivity: 78.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 313.48
    ACD/KOC (pH 5.5): 2130.06
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 313.48
    ACD/KOC (pH 7.4): 2130.06
    Polar Surface Area: 67 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 208.9±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-010  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  45.34
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.217E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -10.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6725
   Biowin2 (Non-Linear Model)     :   0.4300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5224  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3862  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0203
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2848
 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):  2.25E-006 Pa (1.69E-008 mm Hg)
  Log Koa (Koawin est  ): 13.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33 
       Octanol/air (Koa) model:  7.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.6976 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.875 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.26E+005
      Log Koc:  5.100 

 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 = 1.637 (BCF = 43.34)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.194E+009  hours   (4.977E+007 days)
    Half-Life from Model Lake : 1.303E+010  hours   (5.429E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.000451        0.263        1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.316           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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