ChemSpider 2D Image | (1-Butyl-1H-tetrazol-5-yl)methyl 3-methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]benzoate | C20H27N5O6

(1-Butyl-1H-tetrazol-5-yl)methyl 3-methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]benzoate

  • Molecular FormulaC20H27N5O6
  • Average mass433.458 Da
  • Monoisotopic mass433.196136 Da
  • ChemSpider ID11001296

More details:

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

(1-Butyl-1H-tetrazol-5-yl)methyl 3-methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]benzoate [ACD/IUPAC Name]
(1-Butyl-1H-tetrazol-5-yl)methyl-3-methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]benzoat [German] [ACD/IUPAC Name]
3-Méthoxy-4-[2-(4-morpholinyl)-2-oxoéthoxy]benzoate de (1-butyl-1H-tétrazol-5-yl)méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]-, (1-butyl-1H-tetrazol-5-yl)methyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 707.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 381.4±32.9 °C
Index of Refraction: 1.603
Molar Refractivity: 111.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.43
ACD/KOC (pH 5.5): 131.88
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.43
ACD/KOC (pH 7.4): 131.89
Polar Surface Area: 118 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 323.3±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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-012  (Modified Grain method)
    Subcooled liquid VP: 9.79E-010 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):  108
       log Kow used: -0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.514E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -16.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9504
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5007  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0703  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5312
   Biowin6 (MITI Non-Linear Model):   0.2352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6078
 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):  1.31E-007 Pa (9.79E-010 mm Hg)
  Log Koa (Koawin est  ): 16.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23 
       Octanol/air (Koa) model:  2.54E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.5580 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5530
      Log Koc:  3.743 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.371E-001  L/mol-sec
  Kb Half-Life at pH 8:      33.836  days   
  Kb Half-Life at pH 7:     338.363  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.188E+014  hours   (2.578E+013 days)
    Half-Life from Model Lake :  6.75E+015  hours   (2.813E+014 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       3.96e-008       3.54         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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