ChemSpider 2D Image | 2-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylamino)-benzonitrile | C13H10N6

2-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylamino)-benzonitrile

  • Molecular FormulaC13H10N6
  • Average mass250.259 Da
  • Monoisotopic mass250.096695 Da
  • ChemSpider ID1184025

More details:

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

2-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylamino)-benzonitrile
2-[(5-Methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzonitril [German] [ACD/IUPAC Name]
2-[(5-Methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzonitrile [ACD/IUPAC Name]
2-[(5-Méthyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]- [ACD/Index Name]
DSM-92
triazolopyrimidine-based compound, DSM92

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

ASN 07101455 [DBID]
ZINC01326889 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.731
Molar Refractivity: 72.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.95
ACD/KOC (pH 5.5): 139.27
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.97
ACD/KOC (pH 7.4): 139.66
Polar Surface Area: 79 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 181.9±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-008  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  543.3
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9189.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.061E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -12.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7563
   Biowin2 (Non-Linear Model)     :   0.9410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3539  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0277
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3861
 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):  0.000329 Pa (2.47E-006 mm Hg)
  Log Koa (Koawin est  ): 14.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00911 
       Octanol/air (Koa) model:  30.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.248 
       Mackay model           :  0.422 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8647 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1233
      Log Koc:  3.091 

 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 = 0.537 (BCF = 3.447)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.171E+011  hours   (4.879E+009 days)
    Half-Life from Model Lake : 1.277E+012  hours   (5.322E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.25e-007       5.6          1000       
   Water     30.7            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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