ChemSpider 2D Image | 2-[Hydroxy(1-methyl-5-nitro-1H-imidazol-2-yl)methyl]-3-methyl-6-(2-methyl-2-propanyl)phenol | C16H21N3O4

2-[Hydroxy(1-methyl-5-nitro-1H-imidazol-2-yl)methyl]-3-methyl-6-(2-methyl-2-propanyl)phenol

  • Molecular FormulaC16H21N3O4
  • Average mass319.356 Da
  • Monoisotopic mass319.153198 Da
  • ChemSpider ID144196

More details:






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

149396-91-8 [RN]
1H-Imidazole-2-methanol, α-[3-(1,1-dimethylethyl)-2-hydroxy-6-methylphenyl]-1-methyl-5-nitro- [ACD/Index Name]
2-[Hydroxy(1-methyl-5-nitro-1H-imidazol-2-yl)methyl]-3-methyl-6-(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2-[Hydroxy(1-methyl-5-nitro-1H-imidazol-2-yl)methyl]-3-methyl-6-(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2-[Hydroxy(1-méthyl-5-nitro-1H-imidazol-2-yl)méthyl]-3-méthyl-6-(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
17878-44-3 [RN]
1H-Imidazole-2-methanol, α-(3-(1,1-dimethylethyl)-2-hydroxy-6-methylphenyl)-1-methyl-5-nitro-
1H-IMIDAZOLE-2-METHANOL,A-(3-(TERT-BUTYL)-2-HYDROXY-6-METHYLPHENYL)-1-METHYL-5-NITRO-
6-tert-butyl-2-[hydroxy(1-methyl-5-nitro-1h-imidazol-2-yl)methyl]-3-methylphenol

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

EU-11104 [DBID]
MIX2X17S00 [DBID]
UNII:MIX2X17S00 [DBID]
EU 11104 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 523.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 270.4±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 85.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 88.67
ACD/KOC (pH 5.5): 862.58
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.65
ACD/KOC (pH 7.4): 862.44
Polar Surface Area: 104 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 249.6±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-012  (Modified Grain method)
    Subcooled liquid VP: 1.82E-010 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):  169.6
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1976.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Alcohols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.534E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -13.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4357
   Biowin2 (Non-Linear Model)     :   0.0409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2258  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0746
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4420
 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):  2.43E-008 Pa (1.82E-010 mm Hg)
  Log Koa (Koawin est  ): 16.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  124 
       Octanol/air (Koa) model:  3.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.2321 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1313
      Log Koc:  3.118 

 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 = -0.054 (BCF = 0.8822)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.43E+012  hours   (1.429E+011 days)
    Half-Life from Model Lake : 3.742E+013  hours   (1.559E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       1.83e-005       1.87         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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