ChemSpider 2D Image | Ethyl N-({[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]methyl}carbamoyl)-beta-alaninate | C16H22N6O4

Ethyl N-({[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]methyl}carbamoyl)-β-alaninate

  • Molecular FormulaC16H22N6O4
  • Average mass362.384 Da
  • Monoisotopic mass362.170258 Da
  • ChemSpider ID18413691

More details:






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

Ethyl N-({[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]methyl}carbamoyl)-β-alaninate [ACD/IUPAC Name]
Ethyl-N-({[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]methyl}carbamoyl)-β-alaninat [German] [ACD/IUPAC Name]
N-({[1-(4-Éthoxyphényl)-1H-tétrazol-5-yl]méthyl}carbamoyl)-β-alaninate d'éthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[[[[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]methyl]amino]carbonyl]-, ethyl ester [ACD/Index Name]
1005293-30-0 [RN]
ethyl 3-(3-((1-(4-ethoxyphenyl)-1H-tetrazol-5-yl)methyl)ureido)propanoate
ethyl 3-[({[1-(4-ethoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}carbamoyl)amino]propanoate
ethyl N-[({[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]methyl}amino)carbonyl]-β-alaninate

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.608
Molar Refractivity: 94.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.35
ACD/KOC (pH 5.5): 82.60
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.34
ACD/KOC (pH 7.4): 82.57
Polar Surface Area: 120 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 273.3±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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-011  (Modified Grain method)
    Subcooled liquid VP: 6.91E-009 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):  2526
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.740E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -18.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8811
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3487
   Biowin6 (MITI Non-Linear Model):   0.1136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7417
 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):  9.21E-007 Pa (6.91E-009 mm Hg)
  Log Koa (Koawin est  ): 18.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26 
       Octanol/air (Koa) model:  7.29E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3417 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.655E+004
      Log Koc:  4.219 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.821E-002  L/mol-sec
  Kb Half-Life at pH 8:     137.810  days   
  Kb Half-Life at pH 7:       3.773  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.775E+016  hours   (2.406E+015 days)
    Half-Life from Model Lake :   6.3E+017  hours   (2.625E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       5.05e-011       7.48         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr




                    

Click to predict properties on the Chemicalize site






Advertisement