ChemSpider 2D Image | 1,3-Bis(2-methyl-5-nitro-1H-imidazol-1-yl)-2-propanol | C11H14N6O5

1,3-Bis(2-methyl-5-nitro-1H-imidazol-1-yl)-2-propanol

  • Molecular FormulaC11H14N6O5
  • Average mass310.266 Da
  • Monoisotopic mass310.102570 Da
  • ChemSpider ID84350

More details:

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

1,3-Bis(2-methyl-5-nitro-1H-imidazol-1-yl)-2-propanol [ACD/IUPAC Name]
1,3-Bis(2-methyl-5-nitro-1H-imidazol-1-yl)-2-propanol [German] [ACD/IUPAC Name]
1,3-Bis(2-méthyl-5-nitro-1H-imidazol-1-yl)-2-propanol [French] [ACD/IUPAC Name]
1,3-bis(2-methyl-5-nitro-1h-imidazol-1-yl)propan-2-ol
1H-Imidazole-1-ethanol, 2-methyl-α-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-5-nitro- [ACD/Index Name]
1,3-Bis-(2-methyl-5-nitro-imidazol-1-yl)-propan-2-ol
1H-Imidazole-1-ethanol, 2-methyl-α-((2-methyl-5-nitro-1H-imidazol-1-yl)methyl)-5-nitro-
1H-IMIDAZOLE-1-ETHANOL,2-METHYL-A-((2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)METHYL)-5-NITRO-
2-Methyl-α-((2-methyl-5-nitro-1H-imidazol-1-yl)methyl)-5-nitro-1H-imidazole-1-ethanol
74550-92-8 [RN]
More...

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

DA 3853 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 657.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 351.2±31.5 °C
Index of Refraction: 1.707
Molar Refractivity: 74.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 38.85
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 39.01
Polar Surface Area: 148 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 74.8±7.0 dyne/cm
Molar Volume: 190.0±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) =  0.55
    Log Kow (Exper. database match) =  0.31
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-012  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  115.9
       log Kow used: 0.31 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.121E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (exp database)
  Log Kaw used:  -14.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2578
   Biowin2 (Non-Linear Model)     :   0.0156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1846  (months      )
   Biowin4 (Primary Survey Model) :   3.1757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2774
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5076
 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):  1.67E-008 Pa (1.25E-010 mm Hg)
  Log Koa (Koawin est  ): 14.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  180 
       Octanol/air (Koa) model:  116 
   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 =  20.6943 E-12 cm3/molecule-sec
      Half-Life =     0.517 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  24.62
      Log Koc:  1.391 

 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: 0.31 (expkow database)

 Volatilization from Water:
    Henry LC:  1.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.729E+012  hours   (4.054E+011 days)
    Half-Life from Model Lake : 1.061E+014  hours   (4.422E+012 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       1.22e-005       12.4         1000       
   Water     48              1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

Click to predict properties on the Chemicalize site


Advertisement