ChemSpider 2D Image | (1S)-1-[3-(Dimethylnitroryl)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile | C20H21FN2O2

(1S)-1-[3-(Dimethylnitroryl)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

  • Molecular FormulaC20H21FN2O2
  • Average mass340.391 Da
  • Monoisotopic mass340.158691 Da
  • ChemSpider ID13118565

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-1-[3-(Dimethylnitroryl)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile [ACD/IUPAC Name]
(1S)-1-[3-(Diméthylnitroryl)propyl]-1-(4-fluorophényl)-1,3-dihydro-2-benzofurane-5-carbonitrile [French] [ACD/IUPAC Name]
(1S)-1-[3-(Dimethylnitroryl)propyl]-1-(4-fluorphenyl)-1,3-dihydro-2-benzofuran-5-carbonitril [German] [ACD/IUPAC Name]
5-Isobenzofurancarbonitrile, 1-[3-(dimethylnitroryl)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, (1S)- [ACD/Index Name]
(S)-3-(5-cyano-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine oxide
(S)-Citalopram N-Oxide
(S)-CitalopramN-Oxide
3-[(1S)-5-Cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine N-oxide
3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide
3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-isobenzofuran-1-yl]-N,N-dimethyl-propan-1-amine oxide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.24
    ACD/KOC (pH 5.5): 93.65
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.96
    ACD/KOC (pH 7.4): 109.42
    Polar Surface Area: 50 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-017  (Modified Grain method)
    Subcooled liquid VP: 3.6E-014 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):  992.3
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.468E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -18.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4493
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7346  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1402  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0038
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9496
 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):  4.8E-012 Pa (3.6E-014 mm Hg)
  Log Koa (Koawin est  ): 19.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E+005 
       Octanol/air (Koa) model:  1.02E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1481 E-12 cm3/molecule-sec
      Half-Life =     0.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.621E+004
      Log Koc:  4.559 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.85E+017  hours   (1.604E+016 days)
    Half-Life from Model Lake :   4.2E+018  hours   (1.75E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.1e-006        9.82         1000       
   Water     50.4            4.32e+003    1000       
   Soil      49.5            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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