ChemSpider 2D Image | 4-[(1Z)-4-(Dimethylamino)-1-(4-fluorophenyl)-1-buten-1-yl]-3-(hydroxymethyl)benzonitrile | C20H21FN2O

4-[(1Z)-4-(Dimethylamino)-1-(4-fluorophenyl)-1-buten-1-yl]-3-(hydroxymethyl)benzonitrile

  • Molecular FormulaC20H21FN2O
  • Average mass324.392 Da
  • Monoisotopic mass324.163788 Da
  • ChemSpider ID9647620

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(1Z)-4-(Dimethylamino)-1-(4-fluorophenyl)-1-buten-1-yl]-3-(hydroxymethyl)benzonitrile [ACD/IUPAC Name]
4-[(1Z)-4-(Diméthylamino)-1-(4-fluorophényl)-1-butén-1-yl]-3-(hydroxyméthyl)benzonitrile [French] [ACD/IUPAC Name]
4-[(1Z)-4-(Dimethylamino)-1-(4-fluorphenyl)-1-buten-1-yl]-3-(hydroxymethyl)benzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 4-[(1Z)-4-(dimethylamino)-1-(4-fluorophenyl)-1-buten-1-yl]-3-(hydroxymethyl)- [ACD/Index Name]
4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-buten-1-yl]-3-(hydroxymethyl)-benzonitrile (Citalopram Ole
4-[4-(dimethylamino)-1-(4-fluorophenyl)but-1-enyl]-3-(hydroxymethyl)benzonitrile
920282-75-3 [RN]
missing
Z-4-(4-dimethylamino-1-(4-fluorophenyl)-but-1-enyl)-3-hydroxymethyl-benzonitrile

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 504.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 259.2±30.1 °C
    Index of Refraction: 1.595
    Molar Refractivity: 93.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.84
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 4.96
    ACD/KOC (pH 7.4): 36.39
    Polar Surface Area: 47 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 51.6±5.0 dyne/cm
    Molar Volume: 275.5±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-010  (Modified Grain method)
    Subcooled liquid VP: 5.63E-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):  199.7
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.420E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -11.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0436
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8981  (months      )
   Biowin4 (Primary Survey Model) :   3.1694  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0201
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9620
 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):  7.51E-007 Pa (5.63E-009 mm Hg)
  Log Koa (Koawin est  ): 14.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4 
       Octanol/air (Koa) model:  65.2 
   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 = 173.5640 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.740 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   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    :  1.406E+004
      Log Koc:  4.148 

 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 = 0.803 (BCF = 6.357)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.815E+010  hours   (7.563E+008 days)
    Half-Life from Model Lake :  1.98E+011  hours   (8.25E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       5.74e-005       0.151        1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.189           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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