ChemSpider 2D Image | 2-(2-Furyl)-8,9-dihydro-7H-cyclopenta[e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine | C12H11N5O

2-(2-Furyl)-8,9-dihydro-7H-cyclopenta[e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine

  • Molecular FormulaC12H11N5O
  • Average mass241.249 Da
  • Monoisotopic mass241.096359 Da
  • ChemSpider ID2340175

More details:






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

2-(2-Furyl)-8,9-dihydro-7H-cyclopenta[e][1,2,4]triazolo[1,5-c]pyrimidin-5-amin [German] [ACD/IUPAC Name]
2-(2-Furyl)-8,9-dihydro-7H-cyclopenta[e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine [ACD/IUPAC Name]
2-(2-Furyl)-8,9-dihydro-7H-cyclopenta[e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine [French] [ACD/IUPAC Name]
7H-Cyclopenta[e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine, 2-(2-furanyl)-8,9-dihydro- [ACD/Index Name]
116799-18-9 [RN]
5-Amino-8,9-dihydro-2-(2-furanyl)-7H-cyclopenta(c)(1,2,4)triazolo(1,5-c)pyrimidine
CGS-211

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

Cgs 21197 [DBID]
Cgs-21197 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.880
Molar Refractivity: 64.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.89
ACD/KOC (pH 5.5): 91.89
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.90
ACD/KOC (pH 7.4): 92.12
Polar Surface Area: 82 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 79.7±7.0 dyne/cm
Molar Volume: 140.0±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-008  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  209.3
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3531.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -7.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5083
   Biowin2 (Non-Linear Model)     :   0.2369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2303
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0916
 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):  0.0004 Pa (3E-006 mm Hg)
  Log Koa (Koawin est  ): 10.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0075 
       Octanol/air (Koa) model:  0.00664 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.213 
       Mackay model           :  0.375 
       Octanol/air (Koa) model:  0.347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.8076 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.247E+004
      Log Koc:  4.352 

 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 = 1.195 (BCF = 15.66)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.484E+006  hours   (1.452E+005 days)
    Half-Life from Model Lake : 3.801E+007  hours   (1.584E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.00288         2.45         1000       
   Water     16.6            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.61e+003 hr




                    

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