InChI=1/C7H10N6/c1-5-3-6(2)13(11-5)7-10-9-4-12(7)8/h3-4H,8H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	522548
Empirical Formula:	C₇H₁₀N₆
Molecular Weight:	178.1945
Nominal Mass:	178 Da
Average Mass:	178.1945 Da
Monoisotopic Mass:	178.096694 Da

Systematic Name:

3-(3,5-dimethyl-1H-pyrazol-1-yl)-4H-1,2,4-triazol-4-amine

SMILES:

n1c(cc(n1c2nncn2N)C)C Copy

InChI:

InChI=1/C7H10N6/c1-5-3-6(2)13(11-5)7-10-9-4-12(7)8/h3-4H,8H2,1-2H3 Copy

InChIKey:

ZEYWMRPXQKIMIK-UHFFFAOYAL

Std. InChI:

InChI=1S/C7H10N6/c1-5-3-6(2)13(11-5)7-10-9-4-12(7)8/h3-4H,8H2,1-2H3 Copy

Std. InChIKey:

ZEYWMRPXQKIMIK-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	0.77	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.77	ACD/LogD (pH 7.4):	0.77
ACD/BCF (pH 5.5):	2.26	ACD/BCF (pH 7.4):	2.26
ACD/KOC (pH 5.5):	62.36	ACD/KOC (pH 7.4):	62.38
#H bond acceptors:	6	#H bond donors:	2
#Freely Rotating Bonds:	2	Polar Surface Area:	51.77 Å²
Index of Refraction:	1.746	Molar Refractivity:	48.32 cm³
Molar Volume:	118.9 cm³	Polarizability:	19.15 10^-24cm³
Surface Tension:	62.6 dyne/cm	Density:	1.49 g/cm³
Flash Point:	211.6 °C	Enthalpy of Vaporization:	68.11 kJ/mol
Boiling Point:	426.3 °C at 760 mmHg	Vapour Pressure:	1.79E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000215 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):  3.946e+004
       log Kow used: -1.35 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.210E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.35  (KowWin est)
  Log Kaw used:  -12.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7721
   Biowin2 (Non-Linear Model)     :   0.8365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2814
   Biowin6 (MITI Non-Linear Model):   0.1463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0983
 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):  0.0287 Pa (0.000215 mm Hg)
  Log Koa (Koawin est  ): 11.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  0.0426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00377 
       Mackay model           :  0.0083 
       Octanol/air (Koa) model:  0.773 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  881.7
      Log Koc:  2.945 

 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: -1.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.241E+011  hours   (5.169E+009 days)
    Half-Life from Model Lake : 1.353E+012  hours   (5.639E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.87e-008       1.28         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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