ChemSpider 2D Image | 4-Chloro-2-(methylthio)-6,7-dihydro-5H-cyclopenta[d]pyrimidine | C8H9ClN2S

4-Chloro-2-(methylthio)-6,7-dihydro-5H-cyclopenta[d]pyrimidine

  • Molecular FormulaC8H9ClN2S
  • Average mass200.689 Da
  • Monoisotopic mass200.017502 Da
  • ChemSpider ID201841

More details:

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

4-Chlor-2-(methylsulfanyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin [German] [ACD/IUPAC Name]
4-Chloro-2-(methylsulfanyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine [ACD/IUPAC Name]
4-Chloro-2-(méthylsulfanyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine [French] [ACD/IUPAC Name]
4-Chloro-2-(methylthio)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
51660-15-2 [RN]
5H-Cyclopenta[d]pyrimidine, 4-chloro-6,7-dihydro-2-(methylthio)- [ACD/Index Name]
[51660-15-2] [RN]
4-chloro-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
4-chloro-6,7-dihydro-2-(methylthio)-5H-cyclopenta[d]pyrimidine
5461-70-1 [RN]
More...

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

NSC28097 [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: 329.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±3.0 kJ/mol
    Flash Point: 152.8±27.9 °C
    Index of Refraction: 1.620
    Molar Refractivity: 51.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.97
    ACD/KOC (pH 5.5): 757.66
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.97
    ACD/KOC (pH 7.4): 757.67
    Polar Surface Area: 51 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 61.2±5.0 dyne/cm
    Molar Volume: 147.1±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000562  (Modified Grain method)
    Subcooled liquid VP: 0.0026 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):  80.25
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  353.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.849E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -2.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5789
   Biowin2 (Non-Linear Model)     :   0.3313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2558  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0300
   Biowin6 (MITI Non-Linear Model):   0.0299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0093
 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):  0.347 Pa (0.0026 mm Hg)
  Log Koa (Koawin est  ): 5.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-006 
       Octanol/air (Koa) model:  8.65E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000312 
       Mackay model           :  0.000692 
       Octanol/air (Koa) model:  6.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5935 E-12 cm3/molecule-sec
      Half-Life =     1.622 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.467 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  558.7
      Log Koc:  2.747 

 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 = 1.764 (BCF = 58.11)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.00011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.986  hours
    Half-Life from Model Lake :      216.8  hours   (9.034 days)

 Removal In Wastewater Treatment:
    Total removal:              12.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.44  percent
    Total to Air:                4.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.77            38.9         1000       
   Water     14.8            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 932 hr

    Click to predict properties on the Chemicalize site


    Advertisement