ChemSpider 2D Image | 2-Anilino-2-oxoethyl (5-amino-1H-tetrazol-1-yl)acetate | C11H12N6O3

2-Anilino-2-oxoethyl (5-amino-1H-tetrazol-1-yl)acetate

  • Molecular FormulaC11H12N6O3
  • Average mass276.251 Da
  • Monoisotopic mass276.097076 Da
  • ChemSpider ID587293

More details:






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

(5-Amino-1H-tétrazol-1-yl)acétate de 2-anilino-2-oxoéthyle [French] [ACD/IUPAC Name]
1H-Tetrazole-1-acetic acid, 5-amino-, 2-oxo-2-(phenylamino)ethyl ester [ACD/Index Name]
2-Anilino-2-oxoethyl (5-amino-1H-tetrazol-1-yl)acetate [ACD/IUPAC Name]
2-Anilino-2-oxoethyl-(5-amino-1H-tetrazol-1-yl)acetat [German] [ACD/IUPAC Name]
(2-anilino-2-oxoethyl) 2-(5-aminotetrazol-1-yl)acetate
(N-phenylcarbamoyl)methyl 2-(5-amino-1,2,3,4-tetraazolyl)acetate
2-oxo-2-(phenylamino)ethyl (5-amino-1H-tetrazol-1-yl)acetate
2-oxo-2-(phenylamino)ethyl 2-(5-imino-2,5-dihydro-1H-tetrazol-1-yl)acetate
445464-45-9 [RN]

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

A2736/0116208 [DBID]
TimTec1_002142 [DBID]
ZINC00036905 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.696
Molar Refractivity: 69.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.37
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.37
Polar Surface Area: 125 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 69.5±7.0 dyne/cm
Molar Volume: 180.2±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) =  -1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-010  (Modified Grain method)
    Subcooled liquid VP: 5.18E-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):  6950
       log Kow used: -1.08 (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:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.154E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (KowWin est)
  Log Kaw used:  -15.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8947
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7801  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3429
   Biowin6 (MITI Non-Linear Model):   0.1319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0447
 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):  6.91E-006 Pa (5.18E-008 mm Hg)
  Log Koa (Koawin est  ): 14.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  76.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3476 E-12 cm3/molecule-sec
      Half-Life =     0.553 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  718.2
      Log Koc:  2.856 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.980E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.110  days   
  Kb Half-Life at pH 7:     161.095  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.495E+014  hours   (6.228E+012 days)
    Half-Life from Model Lake : 1.631E+015  hours   (6.795E+013 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       2.23e-009       13.3         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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