Found 25 results

Search term: MF = 'C_{22}H_{19}F_{2}N_{3}'
ChemSpider 2D Image | (4R,5S)-N-Benzyl-4,5-bis(2-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine | C22H19F2N3

(4R,5S)-N-Benzyl-4,5-bis(2-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine

  • Molecular FormulaC22H19F2N3
  • Average mass363.403 Da
  • Monoisotopic mass363.154694 Da
  • ChemSpider ID9947572

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R,5S)-N-Benzyl-4,5-bis(2-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine [ACD/IUPAC Name]
(4R,5S)-N-Benzyl-4,5-bis(2-fluorophényl)-4,5-dihydro-1H-imidazol-2-amine [French] [ACD/IUPAC Name]
(4R,5S)-N-Benzyl-4,5-bis(2-fluorphenyl)-4,5-dihydro-1H-imidazol-2-amin [German] [ACD/IUPAC Name]
1H-Imidazol-2-amine, 4,5-bis(2-fluorophenyl)-4,5-dihydro-N-(phenylmethyl)-, (4R,5S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.8±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 102.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 4.36
ACD/KOC (pH 5.5): 27.65
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 31.42
ACD/KOC (pH 7.4): 199.42
Polar Surface Area: 36 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 292.5±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-011  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  1.483
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.739E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -11.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9174
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6042  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3026
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1275
 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):  4.39E-007 Pa (3.29E-009 mm Hg)
  Log Koa (Koawin est  ): 15.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84 
       Octanol/air (Koa) model:  1.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.1394 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.432E+007
      Log Koc:  7.156 

 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 = 2.491 (BCF = 310.1)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.427E+010  hours   (5.947E+008 days)
    Half-Life from Model Lake : 1.557E+011  hours   (6.488E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       5.29e-005       1.59         1000       
   Water     3.92            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.43            3.89e+004    0          
     Persistence Time: 8.21e+003 hr

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