ChemSpider 2D Image | N-(1-Methyl-1H-tetrazol-5-yl)acetamide | C4H7N5O

N-(1-Methyl-1H-tetrazol-5-yl)acetamide

  • Molecular FormulaC4H7N5O
  • Average mass141.131 Da
  • Monoisotopic mass141.065063 Da
  • ChemSpider ID249654

More details:

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

Acetamide, N-(1-methyl-1H-tetrazol-5-yl)- [ACD/Index Name]
N-(1-Methyl-1H-tetrazol-5-yl)acetamid [German] [ACD/IUPAC Name]
N-(1-Methyl-1H-tetrazol-5-yl)acetamide [ACD/IUPAC Name]
N-(1-Méthyl-1H-tétrazol-5-yl)acétamide [French] [ACD/IUPAC Name]
6154-02-5 [RN]
MFCD00460140
N-(1-methyl-1,2,3,4-tetraazol-5-yl)acetamide
N-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)acetamide
N-(1-METHYL-1H-TETRAAZOL-5-YL)ACETAMIDE
N-(1-methyltetrazol-5-yl)acetamide

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

NSC138013 [DBID]
ZINC01236236 [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: 1.674
Molar Refractivity: 35.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.35
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.40
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.40
Polar Surface Area: 73 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 93.4±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) =  -1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000568 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):  5.979e+004
       log Kow used: -1.37 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.568E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.37  (KowWin est)
  Log Kaw used:  -9.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8905
   Biowin2 (Non-Linear Model)     :   0.9758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8331  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8495  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4197
   Biowin6 (MITI Non-Linear Model):   0.3489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1091
 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):  0.0757 Pa (0.000568 mm Hg)
  Log Koa (Koawin est  ): 7.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96E-005 
       Octanol/air (Koa) model:  1.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00143 
       Mackay model           :  0.00316 
       Octanol/air (Koa) model:  0.00137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8748 E-12 cm3/molecule-sec
      Half-Life =    12.227 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.16
      Log Koc:  1.534 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.668E+007  hours   (1.945E+006 days)
    Half-Life from Model Lake : 5.092E+008  hours   (2.122E+007 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       0.000352        294          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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