ChemSpider 2D Image | (4-Chlorophenyl)(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)methanone | C16H13ClN2O

(4-Chlorophenyl)(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)methanone

  • Molecular FormulaC16H13ClN2O
  • Average mass284.740 Da
  • Monoisotopic mass284.071655 Da
  • ChemSpider ID768045

More details:






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

(4-Chlorophenyl)(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)methanone [ACD/IUPAC Name]
(4-Chlorophényl)(2-phényl-4,5-dihydro-1H-imidazol-1-yl)méthanone [French] [ACD/IUPAC Name]
(4-Chlorphenyl)(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)methanon [German] [ACD/IUPAC Name]
Methanone, (4-chlorophenyl)(4,5-dihydro-2-phenyl-1H-imidazol-1-yl)- [ACD/Index Name]
(4-chlorophenyl)-(2-phenyl-4,5-dihydroimidazol-1-yl)methanone
(4-Chloro-phenyl)-(2-phenyl-4,5-dihydro-imidazol-1-yl)-methanone
1-(4-chlorobenzoyl)-2-phenyl-4,5-dihydro-1H-imidazole
1H-Imidazole, 4,5-dihydro-1-(4-chlorobenzoyl)-2-phenyl-
1H-IMIDAZOLE,4,5-DIHYDRO-1-(4-CHLOROBENZOYL)-2-PHENYL-
4,5-Dihydro-1-(4-chlorobenzoyl)-2-phenyl-1H-imidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0009514.P001 [DBID]
BRN 0921566 [DBID]
CBMicro_009395 [DBID]
MLS000686550 [DBID]
NSC 61839 [DBID]
SMR000268212 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 432.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.2±29.3 °C
Index of Refraction: 1.634
Molar Refractivity: 81.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 86.98
ACD/KOC (pH 5.5): 850.66
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.05
ACD/KOC (pH 7.4): 851.31
Polar Surface Area: 33 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 226.8±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-007  (Modified Grain method)
    Subcooled liquid VP: 3.12E-006 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):  5.822
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.079E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -9.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7678
   Biowin2 (Non-Linear Model)     :   0.8085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3311  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1112
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0148
 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):  0.000416 Pa (3.12E-006 mm Hg)
  Log Koa (Koawin est  ): 13.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00721 
       Octanol/air (Koa) model:  3.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.207 
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2959 E-12 cm3/molecule-sec
      Half-Life =     0.440 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.298E+004
      Log Koc:  4.361 

 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 = 2.377 (BCF = 238.1)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.34E+007  hours   (2.225E+006 days)
    Half-Life from Model Lake : 5.826E+008  hours   (2.427E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.000177        10.6         1000       
   Water     10.9            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.58            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

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