ChemSpider 2D Image | Cifenline | C18H18N2

Cifenline

  • Molecular FormulaC18H18N2
  • Average mass262.349 Da
  • Monoisotopic mass262.147003 Da
  • ChemSpider ID2645

More details:



Featured data source



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

(±)-2-(2,2-Diphenylcyclopropyl)-2-imidazoline
(±)-2-(2,2-Diphenylcyclopropyl)-4,5-dihydro-1H-imidazole
1-(2-D2-Imidazolinyl)-2,2-diphenylcyclopropane
1H-Imidazole, 2-(2,2-diphenylcyclopropyl)-4,5-dihydro- [ACD/Index Name]
2-(2,2-Diphenylcyclopropyl)-4,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
2-(2,2-Diphenylcyclopropyl)-4,5-dihydro-1H-imidazole [ACD/IUPAC Name]
2-(2,2-Diphénylcyclopropyl)-4,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
258-453-7 [EINECS]
4568
53267-01-9 [RN]
More...

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

D03492 [DBID]
J7D38262RF [DBID]
Q3883Z4UEN [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 449.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 225.5±28.7 °C
Index of Refraction: 1.656
Molar Refractivity: 81.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 3.15
ACD/KOC (pH 5.5): 21.39
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 3.27
ACD/KOC (pH 7.4): 22.18
Polar Surface Area: 24 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 223.1±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-008  (Modified Grain method)
    MP  (exp database):  103.5 deg C
    Subcooled liquid VP: 3.08E-007 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):  5.038
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6415 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.618E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -6.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6949
   Biowin2 (Non-Linear Model)     :   0.7610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4513  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1531
   Biowin6 (MITI Non-Linear Model):   0.0538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3367
 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):  4.11E-005 Pa (3.08E-007 mm Hg)
  Log Koa (Koawin est  ): 11.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0731 
       Octanol/air (Koa) model:  0.0307 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.725 
       Mackay model           :  0.854 
       Octanol/air (Koa) model:  0.711 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.2650 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.79 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.413E+005
      Log Koc:  5.645 

 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 = 2.548 (BCF = 353.4)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.918E+005  hours   (1.216E+004 days)
    Half-Life from Model Lake : 3.183E+006  hours   (1.326E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.026           3.24         1000       
   Water     11.8            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  4.63            8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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