ChemSpider 2D Image | Ethyl [5-(3,4,5-trimethoxyphenyl)-2H-tetrazol-2-yl]acetate | C14H18N4O5

Ethyl [5-(3,4,5-trimethoxyphenyl)-2H-tetrazol-2-yl]acetate

  • Molecular FormulaC14H18N4O5
  • Average mass322.316 Da
  • Monoisotopic mass322.127716 Da
  • ChemSpider ID1238807

More details:

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

[5-(3,4,5-Triméthoxyphényl)-2H-tétrazol-2-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
2H-Tetrazole-2-acetic acid, 5-(3,4,5-trimethoxyphenyl)-, ethyl ester [ACD/Index Name]
Ethyl [5-(3,4,5-trimethoxyphenyl)-2H-tetrazol-2-yl]acetate [ACD/IUPAC Name]
Ethyl-[5-(3,4,5-trimethoxyphenyl)-2H-tetrazol-2-yl]acetat [German] [ACD/IUPAC Name]
[5-(3,4,5-Trimethoxy-phenyl)-tetrazol-2-yl]-acetic acid ethyl ester
[5-(3,4,5-Trimethoxyphenyl)tetrazol-2-yl]acetic acid, ethyl ester
91759-59-0 [RN]
ethyl 2-(5-(3,4,5-trimethoxyphenyl)-2H-tetrazol-2-yl)acetate
ethyl 2-[5-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetraazol-2-yl]acetate
ethyl 2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]acetate

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

A3533/0149673 [DBID]
ZINC01423861 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 481.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.2±31.5 °C
    Index of Refraction: 1.571
    Molar Refractivity: 80.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.18
    ACD/KOC (pH 5.5): 170.17
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.18
    ACD/KOC (pH 7.4): 170.17
    Polar Surface Area: 98 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 43.5±7.0 dyne/cm
    Molar Volume: 245.7±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-008  (Modified Grain method)
    Subcooled liquid VP: 1.14E-006 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):  260.2
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.238E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -10.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1640
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8430  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7996
   Biowin6 (MITI Non-Linear Model):   0.6925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0848
 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):  0.000152 Pa (1.14E-006 mm Hg)
  Log Koa (Koawin est  ): 10.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.0171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.416 
       Mackay model           :  0.612 
       Octanol/air (Koa) model:  0.577 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4400 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8743
      Log Koc:  3.942 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.605E+009  hours   (6.687E+007 days)
    Half-Life from Model Lake : 1.751E+010  hours   (7.294E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.77e-005       1.26         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 989 hr

    Click to predict properties on the Chemicalize site


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