ChemSpider 2D Image | 2-Methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine | C8H10N2

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

  • Molecular FormulaC8H10N2
  • Average mass134.178 Da
  • Monoisotopic mass134.084396 Da
  • ChemSpider ID140860

More details:

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

2-Methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin [German] [ACD/IUPAC Name]
2-Methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine [ACD/IUPAC Name]
2-Méthyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine [French] [ACD/IUPAC Name]
5H-Cyclopenta[d]pyrimidine, 6,7-dihydro-2-methyl- [ACD/Index Name]
2-Methyl-5,6-cyclopentapyrimidine
2-Methyl-5,6-trimethylenepyrimidine
2-Methyl-6,7-dihydro-5H-cyclopentapyrimidine
36274-29-0 [RN]
5H-Cyclopentapyrimidine, 6,7-dihydro-2-methyl-
5H-Cyclopentapyrimidine, 6,7-dihydro-2-methyl- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 6513 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 220.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 84.8±5.1 °C
Index of Refraction: 1.564
Molar Refractivity: 39.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.44
ACD/KOC (pH 5.5): 146.22
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.46
ACD/KOC (pH 7.4): 146.66
Polar Surface Area: 26 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 121.2±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0949  (Modified Grain method)
    Subcooled liquid VP: 0.133 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):  1872
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.950E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -4.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8477
   Biowin2 (Non-Linear Model)     :   0.9445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2710
   Biowin6 (MITI Non-Linear Model):   0.2822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0053
 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):  17.7 Pa (0.133 mm Hg)
  Log Koa (Koawin est  ): 5.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-007 
       Octanol/air (Koa) model:  2.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-006 
       Mackay model           :  1.35E-005 
       Octanol/air (Koa) model:  1.91E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3644 E-12 cm3/molecule-sec
      Half-Life =     3.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.9
      Log Koc:  2.243 

 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 = 0.810 (BCF = 6.454)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      296.1  hours   (12.34 days)
    Half-Life from Model Lake :       3327  hours   (138.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.14            76.3         1000       
   Water     31.1            900          1000       
   Soil      66.7            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 822 hr

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