ChemSpider 2D Image | 2-[(4-Chlorobenzyl)sulfonyl]-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine | C15H15ClN2O2S

2-[(4-Chlorobenzyl)sulfonyl]-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

  • Molecular FormulaC15H15ClN2O2S
  • Average mass322.810 Da
  • Monoisotopic mass322.054260 Da
  • ChemSpider ID2047113

More details:

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

2-[(4-Chlorbenzyl)sulfonyl]-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin [German] [ACD/IUPAC Name]
2-[(4-Chlorobenzyl)sulfonyl]-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine [ACD/IUPAC Name]
2-[(4-Chlorobenzyl)sulfonyl]-4-méthyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine [French] [ACD/IUPAC Name]
5H-Cyclopenta[d]pyrimidine, 2-[[(4-chlorophenyl)methyl]sulfonyl]-6,7-dihydro-4-methyl- [ACD/Index Name]
2-((4-CHLOROBENZYL)SULFONYL)-4-METHYL-6,7-DIHYDRO-5H-CYCLOPENTA(D)PYRIMIDINE
2-[(4-chlorophenyl)methanesulfonyl]-4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine
477852-10-1 [RN]
4-chlorobenzyl 4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl sulfone
MFCD00139334 [MDL number]

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

ZINC03028775 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 541.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 281.1±30.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 81.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 358.11
    ACD/KOC (pH 5.5): 2343.01
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 358.11
    ACD/KOC (pH 7.4): 2343.01
    Polar Surface Area: 68 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 235.7±3.0 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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-008  (Modified Grain method)
    Subcooled liquid VP: 6.26E-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):  3.577
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  155.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.496E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -7.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5755
   Biowin2 (Non-Linear Model)     :   0.1348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0546  (months      )
   Biowin4 (Primary Survey Model) :   3.0111  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3151
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6906
 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):  8.35E-005 Pa (6.26E-007 mm Hg)
  Log Koa (Koawin est  ): 11.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  0.0462 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.565 
       Mackay model           :  0.742 
       Octanol/air (Koa) model:  0.787 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8558 E-12 cm3/molecule-sec
      Half-Life =     0.902 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9053
      Log Koc:  3.957 

 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 = 2.367 (BCF = 232.7)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.483E+005  hours   (3.535E+004 days)
    Half-Life from Model Lake : 9.255E+006  hours   (3.856E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.0151          21.7         1000       
   Water     8.67            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.48            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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