ChemSpider 2D Image | N-(1,3-Benzodioxol-5-yl)-2-[5-(4-butoxy-3-ethoxyphenyl)-2H-tetrazol-2-yl]acetamide | C22H25N5O5

N-(1,3-Benzodioxol-5-yl)-2-[5-(4-butoxy-3-ethoxyphenyl)-2H-tetrazol-2-yl]acetamide

  • Molecular FormulaC22H25N5O5
  • Average mass439.464 Da
  • Monoisotopic mass439.185577 Da
  • ChemSpider ID4462699

More details:

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

2H-Tetrazole-2-acetamide, N-1,3-benzodioxol-5-yl-5-(4-butoxy-3-ethoxyphenyl)- [ACD/Index Name]
N-(1,3-Benzodioxol-5-yl)-2-[5-(4-butoxy-3-ethoxyphenyl)-2H-tetrazol-2-yl]acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-[5-(4-butoxy-3-ethoxyphenyl)-2H-tetrazol-2-yl]acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-[5-(4-butoxy-3-éthoxyphényl)-2H-tétrazol-2-yl]acétamide [French] [ACD/IUPAC Name]
N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-[5-(4-butoxy-3-ethoxyphenyl)(1,2,3,4-tetraazol-2-yl)]acetamide
N-1,3-benzodioxol-5-yl-2-[5-(4-butoxy-3-ethoxyphenyl)-2H-tetrazol-2-yl]acetamide
N-Benzo[1,3]dioxol-5-yl-2-[5-(4-butoxy-3-ethoxy-phenyl)-tetrazol-2-yl]-acetamide

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

A3982/0169600 [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: 1.636
Molar Refractivity: 116.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 178.03
ACD/KOC (pH 5.5): 1420.70
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 178.03
ACD/KOC (pH 7.4): 1420.72
Polar Surface Area: 110 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 323.5±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-014  (Modified Grain method)
    Subcooled liquid VP: 1.13E-011 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):  128.5
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1194.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.270E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -14.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4260
   Biowin2 (Non-Linear Model)     :   0.2575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8229  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2356
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8641
 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):  1.51E-009 Pa (1.13E-011 mm Hg)
  Log Koa (Koawin est  ): 15.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+003 
       Octanol/air (Koa) model:  1.72E+003 
   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 = 276.0726 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.895 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   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    :  9570
      Log Koc:  3.981 

 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 = 0.319 (BCF = 2.086)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.684E+013  hours   (7.015E+011 days)
    Half-Life from Model Lake : 1.837E+014  hours   (7.653E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000133        0.791        1000       
   Water     36.2            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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