ChemSpider 2D Image | 2-[(Isobutylcarbamoyl)amino]-2-oxoethyl (2Z)-3-(2-furyl)-2-(5-phenyl-1H-tetrazol-1-yl)acrylate | C21H22N6O5

2-[(Isobutylcarbamoyl)amino]-2-oxoethyl (2Z)-3-(2-furyl)-2-(5-phenyl-1H-tetrazol-1-yl)acrylate

  • Molecular FormulaC21H22N6O5
  • Average mass438.437 Da
  • Monoisotopic mass438.165161 Da
  • ChemSpider ID10911652

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-(2-Furyl)-2-(5-phényl-1H-tétrazol-1-yl)acrylate de 2-[(isobutylcarbamoyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
1H-Tetrazole-1-acetic acid, α-(2-furanylmethylene)-5-phenyl-, 2-[[[(2-methylpropyl)amino]carbonyl]amino]-2-oxoethyl ester, (αZ)- [ACD/Index Name]
2-[(Isobutylcarbamoyl)amino]-2-oxoethyl (2Z)-3-(2-furyl)-2-(5-phenyl-1H-tetrazol-1-yl)acrylate [ACD/IUPAC Name]
2-[(Isobutylcarbamoyl)amino]-2-oxoethyl-(2Z)-3-(2-furyl)-2-(5-phenyl-1H-tetrazol-1-yl)acrylat [German] [ACD/IUPAC Name]

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: 1.638
Molar Refractivity: 115.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 54.02
ACD/KOC (pH 5.5): 604.98
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.56
ACD/KOC (pH 7.4): 599.92
Polar Surface Area: 141 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 322.2±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-016  (Modified Grain method)
    Subcooled liquid VP: 4.51E-013 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):  3.212
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.220E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -16.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8411
   Biowin2 (Non-Linear Model)     :   0.9347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1276
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1161
 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):  6.01E-011 Pa (4.51E-013 mm Hg)
  Log Koa (Koawin est  ): 19.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E+004 
       Octanol/air (Koa) model:  4.61E+006 
   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 =  82.6041 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.554 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.615E+005
      Log Koc:  5.664 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.804E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.572  years  
  Kb Half-Life at pH 7:      45.718  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.770 (BCF = 58.85)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.81E+014  hours   (2.421E+013 days)
    Half-Life from Model Lake : 6.338E+015  hours   (2.641E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       7.01e-005       0.808        1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.448           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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