Found 1 result

Search term: GQWWGRUJOCIUKI (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 2-[3-(2-Methyl-1-oxo-1,2-dihydropyrrolo[1,2-a]pyrazin-3-yl)propyl]guanidine | C12H17N5O

2-[3-(2-Methyl-1-oxo-1,2-dihydropyrrolo[1,2-a]pyrazin-3-yl)propyl]guanidine

  • Molecular FormulaC12H17N5O
  • Average mass247.296 Da
  • Monoisotopic mass247.143311 Da
  • ChemSpider ID102732

More details:






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

102482-94-0 [RN]
2-[3-(2-Methyl-1-oxo-1,2-dihydropyrrolo[1,2-a]pyrazin-3-yl)propyl]guanidin [German] [ACD/IUPAC Name]
2-[3-(2-Methyl-1-oxo-1,2-dihydropyrrolo[1,2-a]pyrazin-3-yl)propyl]guanidine [ACD/IUPAC Name]
2-[3-(2-Méthyl-1-oxo-1,2-dihydropyrrolo[1,2-a]pyrazin-3-yl)propyl]guanidine [French] [ACD/IUPAC Name]
Guanidine, N''-[3-(1,2-dihydro-2-methyl-1-oxopyrrolo[1,2-a]pyrazin-3-yl)propyl]- [ACD/Index Name]
(3-(1,2-Dihydro-2-methyl-1-oxopyrrolo(1,2-a)pyrazin-3-yl)propyl)guanidine
1-[3-[(1,2-Dihydro-2-methyl-1-oxopyrrolo[1,2-a]pyrazin)-3-yl]propyl]guanidine
1027757-13-6 [RN]
2-(3-{2-METHYL-1-OXOPYRROLO[1,2-A]PYRAZIN-3-YL}PROPYL)GUANIDINE
2-[3-(2-methyl-1-oxopyrrolo[1,2-a]pyrazin-3-yl)propyl]guanidine
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 384.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.2±30.7 °C
Index of Refraction: 1.659
Molar Refractivity: 68.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): -1.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 185.1±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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-008  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  1001
       log Kow used: 0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.889E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -16.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8400
   Biowin2 (Non-Linear Model)     :   0.8992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2825
   Biowin6 (MITI Non-Linear Model):   0.1160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0932
 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):  0.000293 Pa (2.2E-006 mm Hg)
  Log Koa (Koawin est  ): 16.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  2.44E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.27 
       Mackay model           :  0.45 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.6833 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.36 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3128
      Log Koc:  3.495 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.039E+015  hours   (1.266E+014 days)
    Half-Life from Model Lake : 3.315E+016  hours   (1.381E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.25e-012       0.753        1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr




                    

Click to predict properties on the Chemicalize site






Advertisement