ChemSpider 2D Image | N-(2-Ethyl-2H-tetrazol-5-yl)-2,2-dimethylpropanamide | C8H15N5O

N-(2-Ethyl-2H-tetrazol-5-yl)-2,2-dimethylpropanamide

  • Molecular FormulaC8H15N5O
  • Average mass197.238 Da
  • Monoisotopic mass197.127655 Da
  • ChemSpider ID828331

More details:

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

N-(2-Ethyl-2H-tetrazol-5-yl)-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-(2-Ethyl-2H-tetrazol-5-yl)-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-(2-Éthyl-2H-tétrazol-5-yl)-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-(2-ethyl-2H-tetrazol-5-yl)-2,2-dimethyl- [ACD/Index Name]
1028314-60-4 [RN]
AC1LIEM0
AGN-PC-0JYHTD
AKOS000482874
AP-970/42768595
MCULE-4307237365
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.578
    Molar Refractivity: 53.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.41
    ACD/LogD (pH 5.5): 1.02
    ACD/BCF (pH 5.5): 3.53
    ACD/KOC (pH 5.5): 85.75
    ACD/LogD (pH 7.4): 1.02
    ACD/BCF (pH 7.4): 3.53
    ACD/KOC (pH 7.4): 85.75
    Polar Surface Area: 73 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 42.2±7.0 dyne/cm
    Molar Volume: 161.7±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-006  (Modified Grain method)
    Subcooled liquid VP: 7.9E-005 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):  1.741e+004
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5343e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.812E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -8.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6799
   Biowin2 (Non-Linear Model)     :   0.7642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3707
   Biowin6 (MITI Non-Linear Model):   0.2016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3583
 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):  0.0105 Pa (7.9E-005 mm Hg)
  Log Koa (Koawin est  ): 9.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000285 
       Octanol/air (Koa) model:  0.0004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0102 
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  0.031 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3293 E-12 cm3/molecule-sec
      Half-Life =     3.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  284.9
      Log Koc:  2.455 

 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: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.772E+007  hours   (7.384E+005 days)
    Half-Life from Model Lake : 1.933E+008  hours   (8.055E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000641        77.1         1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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