ChemSpider 2D Image | 4-Ethoxy-3-nitro-N-(2-propyl-2H-tetrazol-5-yl)benzamide | C13H16N6O4

4-Ethoxy-3-nitro-N-(2-propyl-2H-tetrazol-5-yl)benzamide

  • Molecular FormulaC13H16N6O4
  • Average mass320.304 Da
  • Monoisotopic mass320.123291 Da
  • ChemSpider ID781766

More details:

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

4-Ethoxy-3-nitro-N-(2-propyl-2H-tetrazol-5-yl)benzamid [German] [ACD/IUPAC Name]
4-Ethoxy-3-nitro-N-(2-propyl-2H-tetrazol-5-yl)benzamide [ACD/IUPAC Name]
4-Éthoxy-3-nitro-N-(2-propyl-2H-tétrazol-5-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-ethoxy-3-nitro-N-(2-propyl-2H-tetrazol-5-yl)- [ACD/Index Name]
(4-ethoxy-3-nitrophenyl)-N-(2-propyl(1,2,3,4-tetraazol-5-yl))carboxamide

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

ZINC00470574 [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: 1.651
Molar Refractivity: 81.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.25
ACD/KOC (pH 5.5): 267.16
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.71
ACD/KOC (pH 7.4): 258.80
Polar Surface Area: 128 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 221.9±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-010  (Modified Grain method)
    Subcooled liquid VP: 1.42E-008 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):  162.2
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  844.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.248E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -13.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6321
   Biowin2 (Non-Linear Model)     :   0.7092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2094  (months      )
   Biowin4 (Primary Survey Model) :   3.5598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0672
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1353
 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):  1.89E-006 Pa (1.42E-008 mm Hg)
  Log Koa (Koawin est  ): 14.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58 
       Octanol/air (Koa) model:  148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7251 E-12 cm3/molecule-sec
      Half-Life =     0.912 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1756
      Log Koc:  3.245 

 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 = 0.535 (BCF = 3.428)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.468E+011  hours   (2.695E+010 days)
    Half-Life from Model Lake : 7.056E+012  hours   (2.94E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       1.28e-006       21.9         1000       
   Water     32.4            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

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