Found 31 results

Search term: MF = 'C_{27}H_{23}ClF_{3}N_{3}O'
ChemSpider 2D Image | 3-[(2S,3S)-1-(4-Chlorophenyl)-3-({2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl}amino)-2-butanyl]benzonitrile | C27H23ClF3N3O

3-[(2S,3S)-1-(4-Chlorophenyl)-3-({2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl}amino)-2-butanyl]benzonitrile

  • Molecular FormulaC27H23ClF3N3O
  • Average mass497.939 Da
  • Monoisotopic mass497.148163 Da
  • ChemSpider ID9538931

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

3-[(2S,3S)-1-(4-Chlorophenyl)-3-({2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl}amino)-2-butanyl]benzonitrile [ACD/IUPAC Name]
3-[(2S,3S)-1-(4-Chlorophényl)-3-({2-cyano-1-[3-(trifluorométhoxy)phényl]éthyl}amino)-2-butanyl]benzonitrile [French] [ACD/IUPAC Name]
3-[(2S,3S)-1-(4-Chlorphenyl)-3-({2-cyan-1-[3-(trifluormethoxy)phenyl]ethyl}amino)-2-butanyl]benzonitril [German] [ACD/IUPAC Name]
Benzenepropanenitrile, β-[[(1S,2S)-3-(4-chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl]amino]-3-(trifluoromethoxy)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 584.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.4±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 128.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 5808.79
ACD/KOC (pH 5.5): 11197.71
ACD/LogD (pH 7.4): 6.10
ACD/BCF (pH 7.4): 25254.12
ACD/KOC (pH 7.4): 48682.80
Polar Surface Area: 69 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 383.9±5.0 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) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-012  (Modified Grain method)
    Subcooled liquid VP: 6.25E-010 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):  0.004696
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00031373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.837E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -11.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8167
   Biowin2 (Non-Linear Model)     :   0.8863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0311  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5425  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3166
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7455
 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):  8.33E-008 Pa (6.25E-010 mm Hg)
  Log Koa (Koawin est  ): 18.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36 
       Octanol/air (Koa) model:  1.42E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1203 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.553E+007
      Log Koc:  7.878 

 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 = 4.655 (BCF = 4.521e+004)
       log Kow used: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.475E+010  hours   (1.448E+009 days)
    Half-Life from Model Lake : 3.791E+011  hours   (1.579E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       8e-005          3.12         1000       
   Water     0.669           4.32e+003    1000       
   Soil      53.6            8.64e+003    1000       
   Sediment  45.7            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

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