ChemSpider 2D Image | 3-{1-[2-Nitro-4-(1-pyrrolidinylsulfonyl)phenyl]-3-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine | C22H30N6O4S

3-{1-[2-Nitro-4-(1-pyrrolidinylsulfonyl)phenyl]-3-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

  • Molecular FormulaC22H30N6O4S
  • Average mass474.576 Da
  • Monoisotopic mass474.204926 Da
  • ChemSpider ID11752686

More details:






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

3-{1-[2-Nitro-4-(1-pyrrolidinylsulfonyl)phenyl]-3-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin [German] [ACD/IUPAC Name]
3-{1-[2-Nitro-4-(1-pyrrolidinylsulfonyl)phenyl]-3-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine [ACD/IUPAC Name]
3-{1-[2-Nitro-4-(1-pyrrolidinylsulfonyl)phényl]-3-pipéridinyl}-6,7,8,9-tétrahydro-5H-[1,2,4]triazolo[4,3-a]azépine [French] [ACD/IUPAC Name]
5H-1,2,4-Triazolo[4,3-a]azepine, 6,7,8,9-tetrahydro-3-[1-[2-nitro-4-(1-pyrrolidinylsulfonyl)phenyl]-3-piperidinyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 716.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.7±3.0 kJ/mol
Flash Point: 387.0±35.7 °C
Index of Refraction: 1.733
Molar Refractivity: 124.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 150.88
ACD/KOC (pH 5.5): 1255.34
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 153.70
ACD/KOC (pH 7.4): 1278.78
Polar Surface Area: 126 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 69.4±7.0 dyne/cm
Molar Volume: 311.3±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  778.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-023  (Modified Grain method)
    Subcooled liquid VP: 2.49E-019 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):  9.002
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.157E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -21.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4252
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7437  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7365  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6009
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6061
 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):  3.32E-017 Pa (2.49E-019 mm Hg)
  Log Koa (Koawin est  ): 23.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E+010 
       Octanol/air (Koa) model:  9.84E+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 =  55.9491 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.294 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    :  8.494E+006
      Log Koc:  6.929 

 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 = 1.154 (BCF = 14.27)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.133E+019  hours   (3.389E+018 days)
    Half-Life from Model Lake : 8.872E+020  hours   (3.697E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.000526        4.59         1000       
   Water     13.8            4.32e+003    1000       
   Soil      86.1            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 4.34e+003 hr




                    

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