ChemSpider 2D Image | 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine | C9H12N2

6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine

  • Molecular FormulaC9H12N2
  • Average mass148.205 Da
  • Monoisotopic mass148.100052 Da
  • ChemSpider ID4934180

More details:






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

2,3-Dimethyl-6,7-dihydro-5H-cyclopenta[b]pyrazin [German] [ACD/IUPAC Name]
2,3-Dimethyl-6,7-dihydro-5H-cyclopenta[b]pyrazine [ACD/IUPAC Name]
2,3-Diméthyl-6,7-dihydro-5H-cyclopenta[b]pyrazine [French] [ACD/IUPAC Name]
2,3-Dimethyl-6,7-dihydro-5H-cyclopentapyrazine
38917-63-4 [RN]
5H-Cyclopenta[b]pyrazine, 6,7-dihydro-2,3-dimethyl- [ACD/Index Name]
6,7-Dihydro-2,3-dimethyl-5H-cyclopenta[b]pyrazine
6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine
T56 FN INT&J G1 H1 [WLN]
2,3-dimethyl-5H,6H,7H-cyclopenta[b]pyrazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7V95I5A59R [DBID]
UNII:7V95I5A59R [DBID]
UNII-7V95I5A59R [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 217.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 81.1±17.6 °C
Index of Refraction: 1.557
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.63
ACD/KOC (pH 5.5): 213.53
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.68
ACD/KOC (pH 7.4): 214.39
Polar Surface Area: 26 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 137.5±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0273  (Modified Grain method)
    Subcooled liquid VP: 0.052 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):  557.2
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3554.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-006  atm-m3/mole
   Group Method:   4.77E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.555E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -3.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8957
   Biowin2 (Non-Linear Model)     :   0.9613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5722  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2625
   Biowin6 (MITI Non-Linear Model):   0.2403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2710
 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):  6.93 Pa (0.052 mm Hg)
  Log Koa (Koawin est  ): 6.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33E-007 
       Octanol/air (Koa) model:  7.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.56E-005 
       Mackay model           :  3.46E-005 
       Octanol/air (Koa) model:  6.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8751 E-12 cm3/molecule-sec
      Half-Life =     2.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.51E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  289.1
      Log Koc:  2.461 

 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 = 1.231 (BCF = 17.03)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        283  hours   (11.79 days)
    Half-Life from Model Lake :       3189  hours   (132.9 days)

 Removal In Wastewater Treatment:
    Total removal:               3.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.47            52.7         1000       
   Water     22.7            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.189           8.1e+003     0          
     Persistence Time: 968 hr




                    

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