ChemSpider 2D Image | 4-Phenylimidazole | C9H8N2

4-Phenylimidazole

  • Molecular FormulaC9H8N2
  • Average mass144.173 Da
  • Monoisotopic mass144.068741 Da
  • ChemSpider ID62794

More details:

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

1H-Imidazole, 4-phenyl- [ACD/Index Name]
211-580-1 [EINECS]
4-Phenyl-1H-imidazol [German] [ACD/IUPAC Name]
4-Phenyl-1H-imidazole [ACD/IUPAC Name]
4-Phényl-1H-imidazole [French] [ACD/IUPAC Name]
4-Phenylimidazole
670-95-1 [RN]
MFCD00005197 [MDL number]
[670-95-1] [RN]
175276-92-3 [RN]
More...

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

144754_ALDRICH [DBID]
231 [DBID]
78726_FLUKA [DBID]
AC-907/25014360 [DBID]
CCRIS 4693 [DBID]
NSC 195337 [DBID]
NSC195337 [DBID]
NSC-195337 [DBID]
PH7 [DBID]
ZINC00165742 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 379.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 213.0±5.7 °C
Index of Refraction: 1.603
Molar Refractivity: 43.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.27
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.26
ACD/KOC (pH 7.4): 157.79
Polar Surface Area: 29 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 126.3±3.0 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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-005  (Modified Grain method)
    Subcooled liquid VP: 7.23E-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):  2232
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1071.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.605E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -4.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8070
   Biowin2 (Non-Linear Model)     :   0.9405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9026  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3407
   Biowin6 (MITI Non-Linear Model):   0.3110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3863
 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):  0.00964 Pa (7.23E-005 mm Hg)
  Log Koa (Koawin est  ): 6.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000311 
       Octanol/air (Koa) model:  1.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0243 
       Octanol/air (Koa) model:  0.00011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.9280 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  367.3
      Log Koc:  2.565 

 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 = 0.703 (BCF = 5.051)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2442  hours   (101.8 days)
    Half-Life from Model Lake : 2.674E+004  hours   (1114 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.421           3.89         1000       
   Water     33.5            360          1000       
   Soil      65.9            720          1000       
   Sediment  0.0993          3.24e+003    0          
     Persistence Time: 415 hr

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