ChemSpider 2D Image | 2-Methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thiol | C8H10N2S

2-Methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thiol

  • Molecular FormulaC8H10N2S
  • Average mass166.243 Da
  • Monoisotopic mass166.056473 Da
  • ChemSpider ID5859026

More details:






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

2-Methyl-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-thion [German] [ACD/IUPAC Name]
2-Methyl-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidine-4-thione [ACD/IUPAC Name]
2-Méthyl-1,5,6,7-tétrahydro-4H-cyclopenta[d]pyrimidine-4-thione [French] [ACD/IUPAC Name]
2-Methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thiol
4H-Cyclopenta[d]pyrimidine-4-thione, 1,5,6,7-tetrahydro-2-methyl- [ACD/Index Name]
5H-cyclopenta[d]pyrimidine-4-thiol, 6,7-dihydro-2-methyl-
22126-22-3 [RN]
2-methyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidine-4-thione
AC1ONUMJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05183727 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 282.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 124.6±22.6 °C
Index of Refraction: 1.712
Molar Refractivity: 47.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.27
ACD/KOC (pH 5.5): 129.47
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.27
ACD/KOC (pH 7.4): 129.47
Polar Surface Area: 56 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 121.4±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-007  (Modified Grain method)
    Subcooled liquid VP: 8.46E-006 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):  2255
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  891.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.452E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6684
   Biowin2 (Non-Linear Model)     :   0.6566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8318  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2772
   Biowin6 (MITI Non-Linear Model):   0.1759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3965
 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):  0.00113 Pa (8.46E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00266 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0876 
       Mackay model           :  0.175 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.5421 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.976 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.5
      Log Koc:  2.078 

 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 = 0.610 (BCF = 4.078)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.695E+007  hours   (7.065E+005 days)
    Half-Life from Model Lake :  1.85E+008  hours   (7.707E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.000997        1.28         1000       
   Water     26.5            360          1000       
   Soil      73.4            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 672 hr




                    

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