ChemSpider 2D Image | [5-(3,4,5-Trimethoxyphenyl)-2H-tetrazol-2-yl]acetonitrile | C12H13N5O3

[5-(3,4,5-Trimethoxyphenyl)-2H-tetrazol-2-yl]acetonitrile

  • Molecular FormulaC12H13N5O3
  • Average mass275.263 Da
  • Monoisotopic mass275.101837 Da
  • ChemSpider ID6331651

More details:

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

[5-(3,4,5-Trimethoxyphenyl)-2H-tetrazol-2-yl]acetonitril [German] [ACD/IUPAC Name]
[5-(3,4,5-Trimethoxyphenyl)-2H-tetrazol-2-yl]acetonitrile [ACD/IUPAC Name]
[5-(3,4,5-Triméthoxyphényl)-2H-tétrazol-2-yl]acétonitrile [French] [ACD/IUPAC Name]
2H-Tetrazole-2-acetonitrile, 5-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
[5-(3,4,5-trimethoxyphenyl)-2{H}-tetrazol-2-yl]acetonitrile
[5-(3,4,5-Trimethoxyphenyl)-2H-tetraazol-2-yl]acetonitrile
[5-(3,4,5-Trimethoxy-phenyl)-tetrazol-2-yl]-acetonitrile
2-[5-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetraazol-2-yl]ethanenitrile
890095-52-0 [RN]
MFCD08273481

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

ZINC06658083 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 485.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.5±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 71.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.42
ACD/KOC (pH 5.5): 65.46
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.42
ACD/KOC (pH 7.4): 65.46
Polar Surface Area: 95 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 207.4±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) =  -0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-008  (Modified Grain method)
    Subcooled liquid VP: 1.33E-006 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):  1935
       log Kow used: -0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.915E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.74  (KowWin est)
  Log Kaw used:  -11.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3192
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6176
   Biowin6 (MITI Non-Linear Model):   0.3797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9665
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 10.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.0127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  0.504 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6663 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6126
      Log Koc:  3.787 

 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: -0.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.13E+010  hours   (4.706E+008 days)
    Half-Life from Model Lake : 1.232E+011  hours   (5.134E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.19e-006       1.27         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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