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Search term: MF = 'C_{16}H_{23}N_{5}O'

ChemSpider 2D Image | N-Butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide | C16H23N5O

N-Butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide

  • Molecular FormulaC16H23N5O
  • Average mass301.387 Da
  • Monoisotopic mass301.190247 Da
  • ChemSpider ID2028691

More details:






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

1H-1,4-Diazepine-1-carboxamide, N-butyl-4-(5-cyano-2-pyridinyl)hexahydro- [ACD/Index Name]
N-Butyl-4-(5-cyan-2-pyridinyl)-1,4-diazepan-1-carboxamid [German] [ACD/IUPAC Name]
N-Butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide [ACD/IUPAC Name]
N-Butyl-4-(5-cyano-2-pyridinyl)-1,4-diazépane-1-carboxamide [French] [ACD/IUPAC Name]
N-butyl-4-(5-cyanopyridin-2-yl)-1,4-diazepane-1-carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 570.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.0±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 84.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 14.30
ACD/KOC (pH 5.5): 212.68
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.84
ACD/KOC (pH 7.4): 294.97
Polar Surface Area: 72 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 255.3±5.0 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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-009  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  75.48
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -14.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6597
   Biowin2 (Non-Linear Model)     :   0.7950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2801  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0408
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8034
 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):  1.85E-005 Pa (1.39E-007 mm Hg)
  Log Koa (Koawin est  ): 16.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  1.09E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.854 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5512 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1959
      Log Koc:  3.292 

 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 = 1.048 (BCF = 11.16)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.868E+012  hours   (4.112E+011 days)
    Half-Life from Model Lake : 1.077E+014  hours   (4.486E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       8.52e-009       5.52         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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