ChemSpider 2D Image | 2,6-Dimethyl-4-(2-methyl-1,2-dihydro-5H-tetrazol-5-ylidene)-2,5-cyclohexadien-1-one | C10H12N4O

2,6-Dimethyl-4-(2-methyl-1,2-dihydro-5H-tetrazol-5-ylidene)-2,5-cyclohexadien-1-one

  • Molecular FormulaC10H12N4O
  • Average mass204.229 Da
  • Monoisotopic mass204.101105 Da
  • ChemSpider ID4589631

More details:

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

2,5-Cyclohexadien-1-one, 4-(1,2-dihydro-2-methyl-5H-tetrazol-5-ylidene)-2,6-dimethyl- [ACD/Index Name]
2,6-Dimethyl-4-(2-methyl-1,2-dihydro-5H-tetrazol-5-yliden)-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
2,6-Dimethyl-4-(2-methyl-1,2-dihydro-5H-tetrazol-5-ylidene)-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
2,6-Diméthyl-4-(2-méthyl-1,2-dihydro-5H-tétrazol-5-ylidène)-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
152665-33-3 [RN]
2,6-DIMETHYL-4-(2-METHYL-1H-TETRAZOL-5-YLIDENE)CYCLOHEXA-2,5-DIEN-1-ON E
5-(3,5-Dimethyl-4-hydroxyphenyl)-2-methyltetrazole
Phenol, 2,6-dimethyl-4-(2-methyl-2H-tetrazol-5-yl)- [ACD/Index Name]
Tetrazole, 5-(3,5-dimethyl-4-hydroxyphenyl)-2-methyl-

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

AIDS223097 [DBID]
AIDS-223097 [DBID]
Win 58768 [DBID]
Win-58768 [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: 252.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 106.7±30.1 °C
Index of Refraction: 1.650
Molar Refractivity: 56.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.43
ACD/KOC (pH 5.5): 84.04
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.44
ACD/KOC (pH 7.4): 84.34
Polar Surface Area: 57 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 156.2±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000124 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):  1.008e+004
       log Kow used: 0.72 (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:
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.109E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -7.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6571
   Biowin2 (Non-Linear Model)     :   0.4147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1371
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0584
 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):  0.0165 Pa (0.000124 mm Hg)
  Log Koa (Koawin est  ): 8.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  2.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00651 
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  0.00211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.3345 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.103 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.74
      Log Koc:  1.862 

 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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.031E+005  hours   (2.93E+004 days)
    Half-Life from Model Lake :  7.67E+006  hours   (3.196E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0141          1.46         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 940 hr

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