ChemSpider 2D Image | N'-{[5-(4-Butoxyphenyl)-2H-tetrazol-2-yl]acetyl}-2-nitrobenzohydrazide | C20H21N7O5

N'-{[5-(4-Butoxyphenyl)-2H-tetrazol-2-yl]acetyl}-2-nitrobenzohydrazide

  • Molecular FormulaC20H21N7O5
  • Average mass439.425 Da
  • Monoisotopic mass439.160431 Da
  • ChemSpider ID2418162

More details:

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

2H-Tetrazole-2-acetic acid, 5-(4-butoxyphenyl)-, 2-(2-nitrobenzoyl)hydrazide [ACD/Index Name]
N'-{[5-(4-Butoxyphenyl)-2H-tetrazol-2-yl]acetyl}-2-nitrobenzohydrazid [German] [ACD/IUPAC Name]
N'-{[5-(4-Butoxyphenyl)-2H-tetrazol-2-yl]acetyl}-2-nitrobenzohydrazide [ACD/IUPAC Name]
N'-{2-[5-(4-Butoxyphényl)-2H-tétrazol-2-yl]acétyl}-2-nitrobenzohydrazide [French] [ACD/IUPAC Name]

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

ASN 01940784 [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: 1.667
Molar Refractivity: 114.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.33
ACD/KOC (pH 5.5): 311.11
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.02
ACD/KOC (pH 7.4): 306.64
Polar Surface Area: 157 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 61.3±7.0 dyne/cm
Molar Volume: 308.6±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-017  (Modified Grain method)
    Subcooled liquid VP: 5.72E-014 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):  39.23
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2413.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.761E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -16.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4736
   Biowin2 (Non-Linear Model)     :   0.1614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2987  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6967
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2567
 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):  7.63E-012 Pa (5.72E-014 mm Hg)
  Log Koa (Koawin est  ): 18.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E+005 
       Octanol/air (Koa) model:  5.02E+005 
   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 =  39.7367 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.230 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    :  3.672E+005
      Log Koc:  5.565 

 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 = 0.433 (BCF = 2.708)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.477E+015  hours   (1.449E+014 days)
    Half-Life from Model Lake : 3.793E+016  hours   (1.58E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000157        6.46         1000       
   Water     33.5            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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