ChemSpider 2D Image | 5,6,7-Trimethyl-2-[(4-methyl-1-piperidinyl)sulfonyl][1,2,4]triazolo[1,5-a]pyrimidine | C14H21N5O2S

5,6,7-Trimethyl-2-[(4-methyl-1-piperidinyl)sulfonyl][1,2,4]triazolo[1,5-a]pyrimidine

  • Molecular FormulaC14H21N5O2S
  • Average mass323.414 Da
  • Monoisotopic mass323.141602 Da
  • ChemSpider ID3260489

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine, 5,6,7-trimethyl-2-[(4-methyl-1-piperidinyl)sulfonyl]- [ACD/Index Name]
5,6,7-Trimethyl-2-[(4-methyl-1-piperidinyl)sulfonyl][1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
5,6,7-Trimethyl-2-[(4-methyl-1-piperidinyl)sulfonyl][1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
5,6,7-Triméthyl-2-[(4-méthyl-1-pipéridinyl)sulfonyl][1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
5,6,7-Trimethyl-2-(4-methyl-piperidine-1-sulfonyl)-[1,2,4]triazolo[1,5-a]pyrimidine
5,6,7-trimethyl-2-[(4-methylpiperidin-1-yl)sulfonyl][1,2,4]triazolo[1,5-a]pyrimidine
5,6,7-trimethyl-2-[(4-methylpiperidyl)sulfonyl]-8-hydro-1,2,4-triazolo[1,5-a]pyrimidine

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

A2854/0120384 [DBID]
ZINC00210856 [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: 1.685
Molar Refractivity: 85.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.63
ACD/KOC (pH 5.5): 440.14
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.63
ACD/KOC (pH 7.4): 440.14
Polar Surface Area: 89 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 225.0±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-009  (Modified Grain method)
    Subcooled liquid VP: 2.37E-007 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):  81.5
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4621.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.010E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -9.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7576
   Biowin2 (Non-Linear Model)     :   0.5368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1755  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0339
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7994
 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):  3.16E-005 Pa (2.37E-007 mm Hg)
  Log Koa (Koawin est  ): 12.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0949 
       Octanol/air (Koa) model:  0.556 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.774 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9284 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9729
      Log Koc:  3.988 

 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 = 1.139 (BCF = 13.79)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.973E+008  hours   (1.656E+007 days)
    Half-Life from Model Lake : 4.335E+009  hours   (1.806E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.000132        8.87         1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

Click to predict properties on the Chemicalize site


Advertisement