ChemSpider 2D Image | N-[4-(1-Azepanylsulfonyl)phenyl]-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide | C22H28N6O3S

N-[4-(1-Azepanylsulfonyl)phenyl]-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

  • Molecular FormulaC22H28N6O3S
  • Average mass456.561 Da
  • Monoisotopic mass456.194366 Da
  • ChemSpider ID2496666

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-propanamide, N-[4-[(hexahydro-1H-azepin-1-yl)sulfonyl]phenyl]-5,7-dimethyl- [ACD/Index Name]
N-[4-(1-Azepanylsulfonyl)phenyl]-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamid [German] [ACD/IUPAC Name]
N-[4-(1-Azepanylsulfonyl)phenyl]-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide [ACD/IUPAC Name]
N-[4-(1-Azépanylsulfonyl)phényl]-3-(5,7-diméthyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide [French] [ACD/IUPAC Name]
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

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

MLS000089625 [DBID]
SMR000027973 [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: 1.679
Molar Refractivity: 124.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.53
ACD/KOC (pH 5.5): 747.04
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.54
ACD/KOC (pH 7.4): 747.20
Polar Surface Area: 118 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 328.6±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-015  (Modified Grain method)
    Subcooled liquid VP: 1.01E-012 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):  0.6073
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -16.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9043
   Biowin2 (Non-Linear Model)     :   0.7207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9115  (months      )
   Biowin4 (Primary Survey Model) :   3.1889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2834
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7684
 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):  1.35E-010 Pa (1.01E-012 mm Hg)
  Log Koa (Koawin est  ): 20.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+004 
       Octanol/air (Koa) model:  1.7E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0192 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.225E+005
      Log Koc:  5.088 

 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 = 2.319 (BCF = 208.4)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.255E+015  hours   (1.773E+014 days)
    Half-Life from Model Lake : 4.642E+016  hours   (1.934E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       2.63e-006       6.42         1000       
   Water     8.59            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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