ChemSpider 2D Image | 1-(3-phenyl-2-propenyl)-1H-imidazole | C12H12N2

1-(3-phenyl-2-propenyl)-1H-imidazole

  • Molecular FormulaC12H12N2
  • Average mass184.237 Da
  • Monoisotopic mass184.100052 Da
  • ChemSpider ID4947770

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(3-phenyl-2-propenyl)-1H-imidazole
1-[(2E)-3-Phenyl-2-propen-1-yl]-1H-imidazol [German] [ACD/IUPAC Name]
1-[(2E)-3-Phenyl-2-propen-1-yl]-1H-imidazole [ACD/IUPAC Name]
1-[(2E)-3-Phényl-2-propén-1-yl]-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole, 1-(3-phenyl-2-propenyl)-
1H-Imidazole, 1-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
1-(3-PHENYL-2-ALLYL)-1H-IMIDAZOLE
56643-93-7 [RN]
SQ 80,338

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

SQ 80338 [DBID]
SQ-80338 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 380.4±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 183.9±24.8 °C
Index of Refraction: 1.562
Molar Refractivity: 59.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.45
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 14.38
ACD/KOC (pH 7.4): 211.73
Polar Surface Area: 18 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 39.5±7.0 dyne/cm
Molar Volume: 184.2±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000165 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):  122.7
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.710E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -3.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7879
   Biowin2 (Non-Linear Model)     :   0.8995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8140  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2916
   Biowin6 (MITI Non-Linear Model):   0.2066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1698
 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):  0.022 Pa (0.000165 mm Hg)
  Log Koa (Koawin est  ): 6.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  1.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0049 
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.000122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.1672 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 102.7672 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.349 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.249 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2258
      Log Koc:  3.354 

 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 = 1.672 (BCF = 47.02)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      170.1  hours   (7.088 days)
    Half-Life from Model Lake :       1970  hours   (82.07 days)

 Removal In Wastewater Treatment:
    Total removal:               6.67  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.29  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.17            1.62         1000       
   Water     25.2            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.489           3.24e+003    0          
     Persistence Time: 455 hr

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