ChemSpider 2D Image | Ethyl 5-acetyl-4-methyl-2-({[5-(4-nitrophenyl)-2H-tetrazol-2-yl]acetyl}amino)-3-thiophenecarboxylate | C19H18N6O6S

Ethyl 5-acetyl-4-methyl-2-({[5-(4-nitrophenyl)-2H-tetrazol-2-yl]acetyl}amino)-3-thiophenecarboxylate

  • Molecular FormulaC19H18N6O6S
  • Average mass458.448 Da
  • Monoisotopic mass458.100861 Da
  • ChemSpider ID2418166

More details:

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

3-Thiophenecarboxylic acid, 5-acetyl-4-methyl-2-[[2-[5-(4-nitrophenyl)-2H-tetrazol-2-yl]acetyl]amino]-, ethyl ester [ACD/Index Name]
5-Acétyl-4-méthyl-2-({2-[5-(4-nitrophényl)-2H-tétrazol-2-yl]acétyl}amino)-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-acetyl-4-methyl-2-({[5-(4-nitrophenyl)-2H-tetrazol-2-yl]acetyl}amino)-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-5-acetyl-4-methyl-2-({[5-(4-nitrophenyl)-2H-tetrazol-2-yl]acetyl}amino)-3-thiophencarboxylat [German] [ACD/IUPAC Name]

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

ASN 01940864 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.703
Molar Refractivity: 115.5±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.51
ACD/KOC (pH 5.5): 854.55
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.66
ACD/KOC (pH 7.4): 846.22
Polar Surface Area: 190 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 64.9±7.0 dyne/cm
Molar Volume: 297.9±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-016  (Modified Grain method)
    Subcooled liquid VP: 7.68E-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):  15.31
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1327.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.030E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -18.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6701
   Biowin2 (Non-Linear Model)     :   0.7079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0051  (months      )
   Biowin4 (Primary Survey Model) :   3.4216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0773
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0266
 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):  1.02E-010 Pa (7.68E-013 mm Hg)
  Log Koa (Koawin est  ): 20.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E+004 
       Octanol/air (Koa) model:  1.25E+008 
   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 =  13.2881 E-12 cm3/molecule-sec
      Half-Life =     0.805 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8549
      Log Koc:  3.932 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.147 (BCF = 0.7125)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.057E+017  hours   (1.69E+016 days)
    Half-Life from Model Lake : 4.426E+018  hours   (1.844E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       6.21e-008       19.3         1000       
   Water     27.5            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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