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ChemSpider 2D Image | Ethyl 2-hydroxy-2H-tetrazole-5-carboxylate | C4H6N4O3

Ethyl 2-hydroxy-2H-tetrazole-5-carboxylate

  • Molecular FormulaC4H6N4O3
  • Average mass158.115 Da
  • Monoisotopic mass158.043991 Da
  • ChemSpider ID9943513

More details:

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

2H-Tetrazole-5-carboxylic acid, 2-hydroxy-, ethyl ester [ACD/Index Name]
2-Hydroxy-2H-tétrazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-hydroxy-2H-tetrazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-2-hydroxy-2H-tetrazol-5-carboxylat [German] [ACD/IUPAC Name]
210411-19-1 [RN]
2H-TETRAZOLE-5-CARBOXYLIC ACID 2-HYDROXY-,ETHYL ESTER
2H-Tetrazole-5-carboxylic acid, 2-hydroxy-, ethyl ester (9CI)
2-HYDROXY-2H-TETRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER
MFCD13175118

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

Density: 1.7±0.1 g/cm3
Boiling Point: 349.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 165.3±23.2 °C
Index of Refraction: 1.659
Molar Refractivity: 34.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -2.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 70.0±7.0 dyne/cm
Molar Volume: 93.5±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) =  -1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000409  (Modified Grain method)
    Subcooled liquid VP: 0.00219 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):  1.038e+005
       log Kow used: -1.74 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.198E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8465
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9900  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8486  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6353
   Biowin6 (MITI Non-Linear Model):   0.7018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9544
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.292 Pa (0.00219 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000371 
       Mackay model           :  0.000821 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8340 E-12 cm3/molecule-sec
      Half-Life =     5.832 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    69.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000596 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.6
      Log Koc:  2.099 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.981E+005  hours   (3.742E+004 days)
    Half-Life from Model Lake : 9.797E+006  hours   (4.082E+005 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       0.0193          140          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr

Click to predict properties on the Chemicalize site


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