ChemSpider 2D Image | MFCD00022363 | C21H18N2

MFCD00022363

  • Molecular FormulaC21H18N2
  • Average mass298.381 Da
  • Monoisotopic mass298.147003 Da
  • ChemSpider ID91959

More details:

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

1H-Imidazole, 4,5-dihydro-2,4,5-triphenyl- [ACD/Index Name]
2,4,5-Triphenyl-4,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
2,4,5-Triphenyl-4,5-dihydro-1H-imidazole [ACD/IUPAC Name]
2,4,5-Triphényl-4,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
33722-46-2 [RN]
573-33-1 [RN]
DL-ISOAMARINE
MFCD00022363
1H-IMIDAZOLE,4,5-DIHYDRO-2,4,5-TRIPHENYL-
2,4,5-triphenyl-2-imidazoline

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

NSC167325 [DBID]
NSC9054 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 451.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.5±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 95.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 22.68
ACD/KOC (pH 5.5): 89.49
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 131.35
ACD/KOC (pH 7.4): 518.29
Polar Surface Area: 24 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 266.0±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-009  (Modified Grain method)
    MP  (exp database):  134.5 deg C
    Subcooled liquid VP: 1.7E-008 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):  0.1639
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.234E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -7.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9898
   Biowin2 (Non-Linear Model)     :   0.9848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6058  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0718
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1254
 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):  2.27E-006 Pa (1.7E-008 mm Hg)
  Log Koa (Koawin est  ): 13.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  12.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.2775 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.786E+006
      Log Koc:  6.445 

 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 = 3.704 (BCF = 5053)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.982E+006  hours   (1.659E+005 days)
    Half-Life from Model Lake : 4.344E+007  hours   (1.81E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.00965         2.78         1000       
   Water     4.56            900          1000       
   Soil      52              1.8e+003     1000       
   Sediment  43.4            8.1e+003     0          
     Persistence Time: 2.84e+003 hr

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