ChemSpider 2D Image | 5-Acetyl-7-(methoxycarbonyl)-2-methyl-2,3-dihydropyrrolo[1,2-d]tetrazol-4-ium | C9H11N4O3

5-Acetyl-7-(methoxycarbonyl)-2-methyl-2,3-dihydropyrrolo[1,2-d]tetrazol-4-ium

  • Molecular FormulaC9H11N4O3
  • Average mass223.208 Da
  • Monoisotopic mass223.082565 Da
  • ChemSpider ID8688605

  • Charge - Charge

More details:

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

5-Acetyl-7-(methoxycarbonyl)-2-methyl-2,3-dihydropyrrolo[1,2-d]tetrazol-4-ium [ACD/IUPAC Name]
5-Acetyl-7-(methoxycarbonyl)-2-methyl-2,3-dihydropyrrolo[1,2-d]tetrazol-4-ium [German] [ACD/IUPAC Name]
5-Acétyl-7-(méthoxycarbonyl)-2-méthyl-2,3-dihydropyrrolo[1,2-d]tétrazol-4-ium [French] [ACD/IUPAC Name]
Pyrrolo[1,2-d]tetrazol-4-ium, 5-acetyl-2,3-dihydro-7-(methoxycarbonyl)-2-methyl- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 74 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -7.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-010  (Modified Grain method)
    Subcooled liquid VP: 4.15E-008 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):  1e+006
       log Kow used: -7.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.348E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.96  (KowWin est)
  Log Kaw used:  -17.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8223
   Biowin2 (Non-Linear Model)     :   0.9697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8236  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1347
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1339
 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):  5.53E-006 Pa (4.15E-008 mm Hg)
  Log Koa (Koawin est  ): 9.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  0.000558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.0428 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.9994 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.351 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.6
      Log Koc:  1.952 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -7.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.413E+015  hours   (3.089E+014 days)
    Half-Life from Model Lake : 8.087E+016  hours   (3.37E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.48e-011       2.66         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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