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ChemSpider 2D Image | 4-[2-(4,5-Dihydro-1H-imidazol-2-yl)-1-phenylcyclopropyl]phenol | C18H18N2O

4-[2-(4,5-Dihydro-1H-imidazol-2-yl)-1-phenylcyclopropyl]phenol

  • Molecular FormulaC18H18N2O
  • Average mass278.348 Da
  • Monoisotopic mass278.141907 Da
  • ChemSpider ID170327

More details:

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

4-[2-(4,5-Dihydro-1H-imidazol-2-yl)-1-phenylcyclopropyl]phenol [ACD/IUPAC Name]
4-[2-(4,5-Dihydro-1H-imidazol-2-yl)-1-phenylcyclopropyl]phenol [German] [ACD/IUPAC Name]
4-[2-(4,5-Dihydro-1H-imidazol-2-yl)-1-phénylcyclopropyl]phénol [French] [ACD/IUPAC Name]
Phenol, 4-[2-(4,5-dihydro-1H-imidazol-2-yl)-1-phenylcyclopropyl]- [ACD/Index Name]
101342-93-2 [RN]
4-Hydroxycibenzoline
HCBZ
p-Hydroxycibenzoline

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

Density: 1.3±0.1 g/cm3
Boiling Point: 502.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 257.4±30.1 °C
Index of Refraction: 1.675
Molar Refractivity: 82.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 9.70
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 1.08
ACD/KOC (pH 7.4): 10.06
Polar Surface Area: 45 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 220.4±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-011  (Modified Grain method)
    Subcooled liquid VP: 5.55E-009 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):  39.96
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.637E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -10.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6750
   Biowin2 (Non-Linear Model)     :   0.5101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4503  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1615
   Biowin6 (MITI Non-Linear Model):   0.0492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3787
 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):  7.4E-007 Pa (5.55E-009 mm Hg)
  Log Koa (Koawin est  ): 14.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05 
       Octanol/air (Koa) model:  97.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.0908 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.147E+005
      Log Koc:  5.854 

 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 = 2.179 (BCF = 150.9)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.89E+009  hours   (1.204E+008 days)
    Half-Life from Model Lake : 3.153E+010  hours   (1.314E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.000544        2.23         1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.45            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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