ChemSpider 2D Image | lophine | C21H16N2

lophine

  • Molecular FormulaC21H16N2
  • Average mass296.365 Da
  • Monoisotopic mass296.131348 Da
  • ChemSpider ID9815

More details:

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

1H-Imidazole, 2,4,5-triphenyl- [ACD/Index Name]
2,4,5-Triphenyl-1H-imidazol [German] [ACD/IUPAC Name]
2,4,5-Triphenyl-1H-imidazole [ACD/IUPAC Name]
2,4,5-Triphényl-1H-imidazole [French] [ACD/IUPAC Name]
2,4,5-triphenylimidazole
207-606-6 [EINECS]
484-47-9 [RN]
lophine
MFCD00005187 [MDL number]
NI8710000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

93048_FLUKA [DBID]
AI3-50036 [DBID]
CCRIS 4693 [DBID]
ChemDiv1_027296 [DBID]
e2 [DBID]
NCI60_008969 [DBID]
NCIOpen2_003361 [DBID]
NSC 62790 [DBID]
NSC62790 [DBID]
NSC95931 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 508.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 272.6±7.9 °C
Index of Refraction: 1.640
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 5735.94
ACD/KOC (pH 5.5): 14275.93
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10620.58
ACD/KOC (pH 7.4): 26433.11
Polar Surface Area: 29 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 256.8±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-012  (Modified Grain method)
    MP  (exp database):  275 deg C
    Subcooled liquid VP: 9.36E-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):  0.3474
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-009  atm-m3/mole
   Group Method:   4.35E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.841E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -7.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9907
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6103  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0463
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0592
 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):  1.25E-007 Pa (9.36E-010 mm Hg)
  Log Koa (Koawin est  ): 12.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24 
       Octanol/air (Koa) model:  0.791 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1620 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.35E+005
      Log Koc:  5.728 

 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 = 3.420 (BCF = 2630)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.929E+005  hours   (2.47E+004 days)
    Half-Life from Model Lake : 6.468E+006  hours   (2.695E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.108           5.56         1000       
   Water     7.98            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  38              8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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