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

ChemSpider 2D Image | N-(2-Butyl-2H-tetrazol-5-yl)-4-(2-methyl-2-propanyl)benzamide | C16H23N5O

N-(2-Butyl-2H-tetrazol-5-yl)-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC16H23N5O
  • Average mass301.387 Da
  • Monoisotopic mass301.190247 Da
  • ChemSpider ID4326677

More details:






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

Benzamide, N-(2-butyl-2H-tetrazol-5-yl)-4-(1,1-dimethylethyl)- [ACD/Index Name]
N-(2-Butyl-2H-tetrazol-5-yl)-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-(2-Butyl-2H-tetrazol-5-yl)-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-(2-Butyl-2H-tétrazol-5-yl)-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
4-tert-butyl-N-(2-butyl-2H-tetraazol-5-yl)benzamide
4-tert-butyl-N-(2-butyl-2H-tetrazol-5-yl)benzamide
4-tert-Butyl-N-(2-butyl-2H-tetrazol-5-yl)-benzamide
4-tert-butyl-N-(2-butyltetrazol-5-yl)benzamide
757944-26-6 [RN]
AC1NP84L
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.587
Molar Refractivity: 88.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 305.46
ACD/KOC (pH 5.5): 2090.87
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 305.24
ACD/KOC (pH 7.4): 2089.36
Polar Surface Area: 73 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 41.8±7.0 dyne/cm
Molar Volume: 262.0±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  9.862
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -9.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7387
   Biowin2 (Non-Linear Model)     :   0.8236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5651  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1925
   Biowin6 (MITI Non-Linear Model):   0.0455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0058
 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):  2.51E-005 Pa (1.88E-007 mm Hg)
  Log Koa (Koawin est  ): 12.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.812 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9326 E-12 cm3/molecule-sec
      Half-Life =     1.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.496E+004
      Log Koc:  4.175 

 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 = 2.083 (BCF = 121.2)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.678E+007  hours   (2.366E+006 days)
    Half-Life from Model Lake : 6.195E+008  hours   (2.581E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.000941        28.7         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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