ChemSpider 2D Image | 5-Cyclopropyl[1,2,4]triazolo[1,5-c]quinazolin-2-amine | C12H11N5

5-Cyclopropyl[1,2,4]triazolo[1,5-c]quinazolin-2-amine

  • Molecular FormulaC12H11N5
  • Average mass225.249 Da
  • Monoisotopic mass225.101440 Da
  • ChemSpider ID1672333

More details:






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

[1,2,4]Triazolo[1,5-c]quinazolin-2-amine, 5-cyclopropyl- [ACD/Index Name]
5-Cyclopropyl[1,2,4]triazolo[1,5-c]chinazolin-2-amin [German] [ACD/IUPAC Name]
5-Cyclopropyl[1,2,4]triazolo[1,5-c]quinazolin-2-amine [ACD/IUPAC Name]
5-Cyclopropyl[1,2,4]triazolo[1,5-c]quinazolin-2-amine [French] [ACD/IUPAC Name]

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

MLS000066715 [DBID]
SMR000082106 [DBID]
ZINC02883077 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.912
Molar Refractivity: 62.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.68
ACD/KOC (pH 5.5): 134.55
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.85
ACD/KOC (pH 7.4): 137.97
Polar Surface Area: 69 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 79.9±7.0 dyne/cm
Molar Volume: 133.5±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-007  (Modified Grain method)
    Subcooled liquid VP: 5.42E-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):  11.76
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.410E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -11.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4612
   Biowin2 (Non-Linear Model)     :   0.1795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0531
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1448
 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):  0.000723 Pa (5.42E-006 mm Hg)
  Log Koa (Koawin est  ): 14.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00415 
       Octanol/air (Koa) model:  28.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.13 
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.6357 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.218E+004
      Log Koc:  4.086 

 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 = 1.399 (BCF = 25.08)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.776E+009  hours   (3.24E+008 days)
    Half-Life from Model Lake : 8.483E+010  hours   (3.535E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       1.07e-006       2.13         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.181           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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