ChemSpider 2D Image | 4-Ethoxy-2-phenylcyclohepta[d]imidazole | C16H14N2O

4-Ethoxy-2-phenylcyclohepta[d]imidazole

  • Molecular FormulaC16H14N2O
  • Average mass250.295 Da
  • Monoisotopic mass250.110611 Da
  • ChemSpider ID167173

More details:

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

4-Ethoxy-2-phenylcyclohepta[d]imidazol [German] [ACD/IUPAC Name]
4-Ethoxy-2-phenylcyclohepta[d]imidazole [ACD/IUPAC Name]
4-Éthoxy-2-phénylcyclohepta[d]imidazole [French] [ACD/IUPAC Name]
Cyclohept[d]imidazole, 4-ethoxy-2-phenyl- [ACD/Index Name]
153447-99-5 [RN]
1877-47-0 [RN]
2-Ph-8-Eto-cycloheptimidazole
2-Phenyl-8-ethoxycycloheptimidazole
Cycloheptimidazole, 4-ethoxy-2-phenyl-
KT2 734
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: 432.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 173.3±21.8 °C
Index of Refraction: 1.608
Molar Refractivity: 75.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 54.28
ACD/KOC (pH 5.5): 593.57
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.68
ACD/KOC (pH 7.4): 641.78
Polar Surface Area: 34 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 219.7±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-006  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  0.3343
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35796 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.024E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -4.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4091
   Biowin2 (Non-Linear Model)     :   0.1019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6594  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0846
   Biowin6 (MITI Non-Linear Model):   0.0255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0278
 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):  0.00549 Pa (4.12E-005 mm Hg)
  Log Koa (Koawin est  ): 9.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000546 
       Octanol/air (Koa) model:  0.00119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0193 
       Mackay model           :  0.0419 
       Octanol/air (Koa) model:  0.087 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3937 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.685000 E-17 cm3/molecule-sec
      Half-Life =     0.680 Days (at 7E11 mol/cm3)
      Half-Life =     16.323 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.225E+004
      Log Koc:  4.347 

 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 = 3.671 (BCF = 4690)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        386  hours   (16.08 days)
    Half-Life from Model Lake :       4343  hours   (181 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0267          1.17         1000       
   Water     5.89            900          1000       
   Soil      41.7            1.8e+003     1000       
   Sediment  52.3            8.1e+003     0          
     Persistence Time: 2.08e+003 hr

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