ChemSpider 2D Image | N-(4-Sulfamoylphenyl)-1-(7,8,9,10-tetrahydro-6H-azepino[1,2-e]purin-4-yl)-4-piperidinecarboxamide | C22H27N7O3S

N-(4-Sulfamoylphenyl)-1-(7,8,9,10-tetrahydro-6H-azepino[1,2-e]purin-4-yl)-4-piperidinecarboxamide

  • Molecular FormulaC22H27N7O3S
  • Average mass469.560 Da
  • Monoisotopic mass469.189606 Da
  • ChemSpider ID20365429

More details:

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

4-Piperidinecarboxamide, N-[4-(aminosulfonyl)phenyl]-1-(7,8,9,10-tetrahydro-6H-azepino[1,2-e]purin-4-yl)- [ACD/Index Name]
N-(4-Sulfamoylphenyl)-1-(7,8,9,10-tetrahydro-6H-azepino[1,2-e]purin-4-yl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-(4-Sulfamoylphenyl)-1-(7,8,9,10-tetrahydro-6H-azepino[1,2-e]purin-4-yl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-(4-Sulfamoylphényl)-1-(7,8,9,10-tétrahydro-6H-azépino[1,2-e]purin-4-yl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.768
Molar Refractivity: 123.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.54
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.28
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 4.71
ACD/KOC (pH 7.4): 80.42
Polar Surface Area: 144 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 72.4±7.0 dyne/cm
Molar Volume: 298.6±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  752.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-018  (Modified Grain method)
    Subcooled liquid VP: 6.5E-015 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):  1.252
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  563.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -19.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5836
   Biowin2 (Non-Linear Model)     :   0.0683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7776  (months      )
   Biowin4 (Primary Survey Model) :   3.0192  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4874
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3262
 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):  8.67E-013 Pa (6.5E-015 mm Hg)
  Log Koa (Koawin est  ): 23.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E+006 
       Octanol/air (Koa) model:  3.33E+010 
   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 = 241.7215 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 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    :  2.57E+004
      Log Koc:  4.410 

 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 = 1.961 (BCF = 91.45)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.445E+018  hours   (1.019E+017 days)
    Half-Life from Model Lake : 2.667E+019  hours   (1.111E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       9.52e-007       1.06         1000       
   Water     9.27            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.722           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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