Found 1 result

Search term: MVKKLGNVARQKRP (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-[4-(4-Chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)-1-butanone | C21H24ClFN2O

4-[4-(4-Chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)-1-butanone

  • Molecular FormulaC21H24ClFN2O
  • Average mass374.879 Da
  • Monoisotopic mass374.156128 Da
  • ChemSpider ID9828417

More details:

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

1-Butanone, 4-[4-(4-chlorophenyl)hexahydro-1H-1,4-diazepin-1-yl]-1-(4-fluorophenyl)- [ACD/Index Name]
4-[4-(4-Chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)-1-butanone [ACD/IUPAC Name]
4-[4-(4-Chlorophényl)-1,4-diazépan-1-yl]-1-(4-fluorophényl)-1-butanone [French] [ACD/IUPAC Name]
4-[4-(4-Chlorphenyl)-1,4-diazepan-1-yl]-1-(4-fluorphenyl)-1-butanon [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL476108/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 518.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.4±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 103.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 2.29
ACD/KOC (pH 5.5): 10.56
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 101.99
ACD/KOC (pH 7.4): 470.39
Polar Surface Area: 24 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 316.7±3.0 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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-009  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  2.828
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.579E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -9.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8270
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2251  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5568  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1189
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3933
 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):  6.37E-005 Pa (4.78E-007 mm Hg)
  Log Koa (Koawin est  ): 14.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0471 
       Octanol/air (Koa) model:  72.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.63 
       Mackay model           :  0.79 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.1914 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.84E+004
      Log Koc:  4.685 

 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 = 2.244 (BCF = 175.5)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.692E+008  hours   (7.05E+006 days)
    Half-Life from Model Lake : 1.846E+009  hours   (7.691E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       3.3e-005        1.5          1000       
   Water     3.05            4.32e+003    1000       
   Soil      84.8            8.64e+003    1000       
   Sediment  12.1            3.89e+004    0          
     Persistence Time: 9.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement